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/WT_A2271frag-3e171bdd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2271frag-3e171bdd/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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/WT_A2271frag-3e171bdd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2271frag-3e171bdd/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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/WT_A2271frag-3e171bdd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2271frag-3e171bdd/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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/WT_A2271frag-3e171bdd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2271frag-3e171bdd/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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/WT_A2271frag-3e171bdd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2271frag-3e171bdd/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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/WT_A2271frag-3e171bdd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2271frag-3e171bdd/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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/WT_A2271frag-3e171bdd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2271frag-3e171bdd/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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/WT_A2271frag-3e171bdd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2271frag-3e171bdd/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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/WT_A2271frag-3e171bdd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2271frag-3e171bdd/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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/WT_A2271frag-3e171bdd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2271frag-3e171bdd/inputs/seq.fa: 1 curr_seq: _CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAGUAAAGAUGCUCGUUACGCGCGGCAGGACGAAAAGACCCCGGGACCUUCACUAUAGCUUGGUAUUGGC 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: -287.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675695 (E_RNA) where: Base-Base interactions energy: -11.040 where: short stacking energy: -11.040 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: -287.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675695 (E_RNA) where: Base-Base interactions energy: -11.040 where: short stacking energy: -11.040 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: -287.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675695 (E_RNA) where: Base-Base interactions energy: -11.040 where: short stacking energy: -11.040 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: -287.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675695 (E_RNA) where: Base-Base interactions energy: -11.040 where: short stacking energy: -11.040 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: -287.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675695 (E_RNA) where: Base-Base interactions energy: -11.040 where: short stacking energy: -11.040 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: -287.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675695 (E_RNA) where: Base-Base interactions energy: -11.040 where: short stacking energy: -11.040 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: -287.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675695 (E_RNA) where: Base-Base interactions energy: -11.040 where: short stacking energy: -11.040 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: -287.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675695 (E_RNA) where: Base-Base interactions energy: -11.040 where: short stacking energy: -11.040 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: -287.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675695 (E_RNA) where: Base-Base interactions energy: -11.040 where: short stacking energy: -11.040 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: -287.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675695 (E_RNA) where: Base-Base interactions energy: -11.040 where: short stacking energy: -11.040 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: -441.038391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.038391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.038391 (E_RNA) where: Base-Base interactions energy: -233.195 where: short stacking energy: -179.555 Base-Backbone interact. energy: -0.624 local terms energy: -207.219806 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -36.116 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -364.262191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.262191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.262191 (E_RNA) where: Base-Base interactions energy: -168.410 where: short stacking energy: -138.860 Base-Backbone interact. energy: -1.252 local terms energy: -194.599619 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -366.971127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.971127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.971127 (E_RNA) where: Base-Base interactions energy: -151.658 where: short stacking energy: -150.357 Base-Backbone interact. energy: 1.994 local terms energy: -217.306565 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -36.589 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -356.468100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.468100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.468100 (E_RNA) where: Base-Base interactions energy: -179.554 where: short stacking energy: -124.773 Base-Backbone interact. energy: 0.036 local terms energy: -176.949596 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -300.246734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.246734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.246734 (E_RNA) where: Base-Base interactions energy: -133.887 where: short stacking energy: -115.985 Base-Backbone interact. energy: -0.486 local terms energy: -165.873995 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -293.798353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.798353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.798353 (E_RNA) where: Base-Base interactions energy: -141.723 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.148 local terms energy: -151.927157 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -292.287197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.287197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.287197 (E_RNA) where: Base-Base interactions energy: -126.774 where: short stacking energy: -93.804 Base-Backbone interact. energy: -0.568 local terms energy: -164.944997 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -26.434 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -287.206513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.206513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.206513 (E_RNA) where: Base-Base interactions energy: -16.447 where: short stacking energy: -16.447 Base-Backbone interact. energy: -0.000 local terms energy: -270.759105 where: bonds (distance) C4'-P energy: -64.971 bonds (distance) P-C4' energy: -63.468 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -59.436 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -286.102440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.102440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.102440 (E_RNA) where: Base-Base interactions energy: -19.180 where: short stacking energy: -19.180 Base-Backbone interact. energy: -0.000 local terms energy: -266.922701 where: bonds (distance) C4'-P energy: -64.473 bonds (distance) P-C4' energy: -60.468 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -59.133 tors. eta vs tors. theta energy: -31.436 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -285.900741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.900741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.900741 (E_RNA) where: Base-Base interactions energy: -21.314 where: short stacking energy: -21.314 Base-Backbone interact. energy: -0.000 local terms energy: -264.587121 where: bonds (distance) C4'-P energy: -64.063 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -58.878 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -452.384381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.384381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.384381 (E_RNA) where: Base-Base interactions energy: -244.013 where: short stacking energy: -156.006 Base-Backbone interact. energy: -1.629 local terms energy: -206.741970 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -457.892895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.892895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.892895 (E_RNA) where: Base-Base interactions energy: -261.356 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.123 local terms energy: -196.414375 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -387.204950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.204950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.204950 (E_RNA) where: Base-Base interactions energy: -185.052 where: short stacking energy: -133.744 Base-Backbone interact. energy: -0.045 local terms energy: -202.107964 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -37.028 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -392.579187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.579187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.579187 (E_RNA) where: Base-Base interactions energy: -209.680 where: short stacking energy: -130.613 Base-Backbone interact. energy: 0.022 local terms energy: -182.921114 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -308.007870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.007870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.007870 (E_RNA) where: Base-Base interactions energy: -143.833 where: short stacking energy: -105.685 Base-Backbone interact. energy: -0.813 local terms energy: -163.362275 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -383.336129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.336129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.336129 (E_RNA) where: Base-Base interactions energy: -200.801 where: short stacking energy: -129.733 Base-Backbone interact. energy: -0.323 local terms energy: -182.211896 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -273.229641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.229641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.229641 (E_RNA) where: Base-Base interactions energy: -137.897 where: short stacking energy: -83.947 Base-Backbone interact. energy: -1.305 local terms energy: -134.026906 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -242.697457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.697457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.697457 (E_RNA) where: Base-Base interactions energy: -85.455 where: short stacking energy: -75.733 Base-Backbone interact. energy: -2.310 local terms energy: -154.932794 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -18.044 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -223.572764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.572764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.572764 (E_RNA) where: Base-Base interactions energy: -88.138 where: short stacking energy: -71.089 Base-Backbone interact. energy: -0.627 local terms energy: -134.807554 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -209.599862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.599862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.599862 (E_RNA) where: Base-Base interactions energy: -91.994 where: short stacking energy: -84.036 Base-Backbone interact. energy: -1.030 local terms energy: -116.575278 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -483.957742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.957742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.957742 (E_RNA) where: Base-Base interactions energy: -280.624 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.397 local terms energy: -202.937454 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -428.638871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.638871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.638871 (E_RNA) where: Base-Base interactions energy: -221.909 where: short stacking energy: -138.662 Base-Backbone interact. energy: -2.025 local terms energy: -204.704895 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -24.743 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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -483.601096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.601096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.601096 (E_RNA) where: Base-Base interactions energy: -291.436 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.783 local terms energy: -191.382321 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -395.026399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.026399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.026399 (E_RNA) where: Base-Base interactions energy: -216.546 where: short stacking energy: -106.436 Base-Backbone interact. energy: -1.596 local terms energy: -176.883578 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -447.951191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.951191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.951191 (E_RNA) where: Base-Base interactions energy: -256.181 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.541 local terms energy: -191.229401 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -315.734600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.734600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.734600 (E_RNA) where: Base-Base interactions energy: -150.765 where: short stacking energy: -108.470 Base-Backbone interact. energy: 0.626 local terms energy: -165.595459 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -243.979648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.979648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.979648 (E_RNA) where: Base-Base interactions energy: -89.136 where: short stacking energy: -76.054 Base-Backbone interact. energy: -0.783 local terms energy: -154.060658 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -235.956293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.956293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.956293 (E_RNA) where: Base-Base interactions energy: -92.335 where: short stacking energy: -64.280 Base-Backbone interact. energy: -0.702 local terms energy: -142.919032 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -231.156587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.156587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.156587 (E_RNA) where: Base-Base interactions energy: -97.687 where: short stacking energy: -70.178 Base-Backbone interact. energy: -0.345 local terms energy: -133.123825 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -202.617886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.617886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.617886 (E_RNA) where: Base-Base interactions energy: -77.441 where: short stacking energy: -66.985 Base-Backbone interact. energy: 0.495 local terms energy: -125.671919 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: 4.354 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -509.420735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.420735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.420735 (E_RNA) where: Base-Base interactions energy: -298.762 where: short stacking energy: -179.884 Base-Backbone interact. energy: -1.024 local terms energy: -209.634778 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -38.902 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -515.025693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.025693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.025693 (E_RNA) where: Base-Base interactions energy: -300.572 where: short stacking energy: -157.314 Base-Backbone interact. energy: 0.247 local terms energy: -214.700551 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -37.316 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -444.456785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.456785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.456785 (E_RNA) where: Base-Base interactions energy: -253.061 where: short stacking energy: -149.900 Base-Backbone interact. energy: -1.044 local terms energy: -190.351616 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -481.461627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.461627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.461627 (E_RNA) where: Base-Base interactions energy: -295.542 where: short stacking energy: -136.458 Base-Backbone interact. energy: -0.110 local terms energy: -185.809758 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -412.089224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.089224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.089224 (E_RNA) where: Base-Base interactions energy: -229.510 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.616 local terms energy: -181.963829 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -354.993115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.993115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.993115 (E_RNA) where: Base-Base interactions energy: -200.184 where: short stacking energy: -96.065 Base-Backbone interact. energy: 0.358 local terms energy: -155.166824 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -258.141860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.141860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.141860 (E_RNA) where: Base-Base interactions energy: -116.619 where: short stacking energy: -95.004 Base-Backbone interact. energy: -0.300 local terms energy: -141.222597 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -10.551 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -233.884796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.884796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.884796 (E_RNA) where: Base-Base interactions energy: -87.366 where: short stacking energy: -72.032 Base-Backbone interact. energy: -0.771 local terms energy: -145.748012 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -273.635744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.635744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.635744 (E_RNA) where: Base-Base interactions energy: -157.520 where: short stacking energy: -79.698 Base-Backbone interact. energy: -0.823 local terms energy: -115.292384 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -19.730 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -197.141673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.141673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.141673 (E_RNA) where: Base-Base interactions energy: -74.289 where: short stacking energy: -54.379 Base-Backbone interact. energy: -1.249 local terms energy: -121.603637 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: 8.544 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -567.145549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.145549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.145549 (E_RNA) where: Base-Base interactions energy: -346.535 where: short stacking energy: -182.790 Base-Backbone interact. energy: -2.156 local terms energy: -218.454484 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -483.802409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.802409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.802409 (E_RNA) where: Base-Base interactions energy: -287.461 where: short stacking energy: -150.920 Base-Backbone interact. energy: 0.419 local terms energy: -196.760526 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -28.135 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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -572.273595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.273595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.273595 (E_RNA) where: Base-Base interactions energy: -390.986 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.717 local terms energy: -180.570321 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -424.838021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.838021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.838021 (E_RNA) where: Base-Base interactions energy: -235.286 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.228 local terms energy: -189.323888 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -449.664927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.664927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.664927 (E_RNA) where: Base-Base interactions energy: -275.353 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.732 local terms energy: -173.580509 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -36.027 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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -318.519482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.519482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.519482 (E_RNA) where: Base-Base interactions energy: -155.338 where: short stacking energy: -107.278 Base-Backbone interact. energy: -0.155 local terms energy: -163.026600 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -242.575273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.575273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.575273 (E_RNA) where: Base-Base interactions energy: -102.777 where: short stacking energy: -73.276 Base-Backbone interact. energy: 0.377 local terms energy: -140.175659 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -269.426755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.426755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.426755 (E_RNA) where: Base-Base interactions energy: -117.972 where: short stacking energy: -79.967 Base-Backbone interact. energy: -0.298 local terms energy: -151.157035 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -311.562222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.562222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.562222 (E_RNA) where: Base-Base interactions energy: -158.295 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.025 local terms energy: -153.242123 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -213.175934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.175934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.175934 (E_RNA) where: Base-Base interactions energy: -89.181 where: short stacking energy: -57.969 Base-Backbone interact. energy: -0.536 local terms energy: -123.459349 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: 4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -572.970234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.970234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.970234 (E_RNA) where: Base-Base interactions energy: -366.052 where: short stacking energy: -167.433 Base-Backbone interact. energy: -1.150 local terms energy: -205.767332 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -43.985 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: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -620.324194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.324194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.324194 (E_RNA) where: Base-Base interactions energy: -411.960 where: short stacking energy: -186.075 Base-Backbone interact. energy: 0.029 local terms energy: -208.393975 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -41.622 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: 7 Temperature: 1.000000 Total energy: -511.336373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.336373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.336373 (E_RNA) where: Base-Base interactions energy: -305.689 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.849 local terms energy: -204.797823 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -45.726 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: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -446.046951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.046951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.046951 (E_RNA) where: Base-Base interactions energy: -253.163 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.849 local terms energy: -192.035490 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -476.844061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.844061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.844061 (E_RNA) where: Base-Base interactions energy: -306.045 where: short stacking energy: -146.834 Base-Backbone interact. energy: 0.866 local terms energy: -171.664518 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -29.678 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: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -353.653736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.653736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.653736 (E_RNA) where: Base-Base interactions energy: -189.102 where: short stacking energy: -122.243 Base-Backbone interact. energy: 0.447 local terms energy: -164.998756 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -258.306270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.306270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.306270 (E_RNA) where: Base-Base interactions energy: -103.950 where: short stacking energy: -92.574 Base-Backbone interact. energy: 0.345 local terms energy: -154.701637 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -306.112574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.112574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.112574 (E_RNA) where: Base-Base interactions energy: -148.745 where: short stacking energy: -75.291 Base-Backbone interact. energy: -1.148 local terms energy: -156.218846 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -16.761 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: 7 Temperature: 1.300000 Total energy: -239.348737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.348737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.348737 (E_RNA) where: Base-Base interactions energy: -100.991 where: short stacking energy: -72.280 Base-Backbone interact. energy: -0.703 local terms energy: -137.654793 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -191.089724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.089724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.089724 (E_RNA) where: Base-Base interactions energy: -61.388 where: short stacking energy: -50.965 Base-Backbone interact. energy: -0.692 local terms energy: -129.010008 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: 9.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -620.855220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.855220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.855220 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -184.537 Base-Backbone interact. energy: 1.251 local terms energy: -212.857311 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -40.782 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -564.734764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.734764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.734764 (E_RNA) where: Base-Base interactions energy: -356.117 where: short stacking energy: -184.966 Base-Backbone interact. energy: 0.715 local terms energy: -209.332386 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -493.490745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.490745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.490745 (E_RNA) where: Base-Base interactions energy: -288.226 where: short stacking energy: -169.953 Base-Backbone interact. energy: 0.306 local terms energy: -205.570435 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -498.097428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.097428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.097428 (E_RNA) where: Base-Base interactions energy: -306.700 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.122 local terms energy: -191.275770 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -534.368160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.368160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368160 (E_RNA) where: Base-Base interactions energy: -324.229 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.869 local terms energy: -209.270107 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -383.881840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.881840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.881840 (E_RNA) where: Base-Base interactions energy: -216.982 where: short stacking energy: -112.074 Base-Backbone interact. energy: -2.647 local terms energy: -164.253041 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -336.305524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.305524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.305524 (E_RNA) where: Base-Base interactions energy: -178.055 where: short stacking energy: -107.556 Base-Backbone interact. energy: -0.334 local terms energy: -157.917050 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -13.007 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -240.078999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.078999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.078999 (E_RNA) where: Base-Base interactions energy: -94.014 where: short stacking energy: -80.597 Base-Backbone interact. energy: 2.196 local terms energy: -148.260987 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: 1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -247.204604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.204604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.204604 (E_RNA) where: Base-Base interactions energy: -111.459 where: short stacking energy: -77.100 Base-Backbone interact. energy: 0.539 local terms energy: -136.285046 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: 3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -216.756159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.756159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.756159 (E_RNA) where: Base-Base interactions energy: -81.347 where: short stacking energy: -69.525 Base-Backbone interact. energy: 0.071 local terms energy: -135.479878 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -655.675769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.675769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.675769 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -184.794 Base-Backbone interact. energy: -1.396 local terms energy: -213.142604 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -563.711739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.711739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.711739 (E_RNA) where: Base-Base interactions energy: -366.119 where: short stacking energy: -176.176 Base-Backbone interact. energy: -1.332 local terms energy: -196.260440 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -40.399 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -490.881541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.881541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.881541 (E_RNA) where: Base-Base interactions energy: -287.393 where: short stacking energy: -156.870 Base-Backbone interact. energy: 1.560 local terms energy: -205.048100 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -562.314898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.314898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.314898 (E_RNA) where: Base-Base interactions energy: -367.033 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.890 local terms energy: -194.392449 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -31.926 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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -512.787949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.787949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.787949 (E_RNA) where: Base-Base interactions energy: -325.578 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.149 local terms energy: -187.060643 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -389.001033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.001033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.001033 (E_RNA) where: Base-Base interactions energy: -225.137 where: short stacking energy: -136.753 Base-Backbone interact. energy: 1.569 local terms energy: -165.432844 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -31.840 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: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -333.423653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.423653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.423653 (E_RNA) where: Base-Base interactions energy: -180.105 where: short stacking energy: -105.496 Base-Backbone interact. energy: -1.597 local terms energy: -151.722348 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -334.889136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.889136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.889136 (E_RNA) where: Base-Base interactions energy: -163.202 where: short stacking energy: -95.936 Base-Backbone interact. energy: -0.708 local terms energy: -170.979453 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -16.437 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: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -244.214041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.214041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.214041 (E_RNA) where: Base-Base interactions energy: -109.819 where: short stacking energy: -79.396 Base-Backbone interact. energy: -0.387 local terms energy: -134.008004 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -206.635103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.635103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.635103 (E_RNA) where: Base-Base interactions energy: -88.269 where: short stacking energy: -60.690 Base-Backbone interact. energy: -0.903 local terms energy: -117.463114 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: 6.737 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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -675.516032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.516032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.516032 (E_RNA) where: Base-Base interactions energy: -448.980 where: short stacking energy: -199.464 Base-Backbone interact. energy: -1.303 local terms energy: -225.233024 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -582.863032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.863032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.863032 (E_RNA) where: Base-Base interactions energy: -381.696 where: short stacking energy: -176.012 Base-Backbone interact. energy: -2.919 local terms energy: -198.248439 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -35.838 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: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -619.662677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.662677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.662677 (E_RNA) where: Base-Base interactions energy: -397.864 where: short stacking energy: -201.599 Base-Backbone interact. energy: -0.420 local terms energy: -221.378774 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -475.846138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.846138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.846138 (E_RNA) where: Base-Base interactions energy: -283.875 where: short stacking energy: -138.921 Base-Backbone interact. energy: -0.732 local terms energy: -191.239269 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -37.411 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: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -517.890963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.890963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.890963 (E_RNA) where: Base-Base interactions energy: -310.028 where: short stacking energy: -142.481 Base-Backbone interact. energy: -1.812 local terms energy: -206.050964 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -442.811464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.811464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.811464 (E_RNA) where: Base-Base interactions energy: -265.562 where: short stacking energy: -140.561 Base-Backbone interact. energy: 1.218 local terms energy: -178.468126 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -348.806279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.806279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.806279 (E_RNA) where: Base-Base interactions energy: -184.033 where: short stacking energy: -117.728 Base-Backbone interact. energy: -1.643 local terms energy: -163.130992 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -26.322 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: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -349.386679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.386679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.386679 (E_RNA) where: Base-Base interactions energy: -204.501 where: short stacking energy: -99.000 Base-Backbone interact. energy: 1.349 local terms energy: -146.234870 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -234.699965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.699965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.699965 (E_RNA) where: Base-Base interactions energy: -81.641 where: short stacking energy: -70.320 Base-Backbone interact. energy: 0.974 local terms energy: -154.032434 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -4.645 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -240.141188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.141188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.141188 (E_RNA) where: Base-Base interactions energy: -107.494 where: short stacking energy: -63.144 Base-Backbone interact. energy: 2.415 local terms energy: -135.062969 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -666.429285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.429285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.429285 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -212.426 Base-Backbone interact. energy: -0.289 local terms energy: -227.482260 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -625.667700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.667700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.667700 (E_RNA) where: Base-Base interactions energy: -394.546 where: short stacking energy: -180.504 Base-Backbone interact. energy: -0.709 local terms energy: -230.413083 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -585.235047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.235047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.235047 (E_RNA) where: Base-Base interactions energy: -387.801 where: short stacking energy: -181.907 Base-Backbone interact. energy: -0.686 local terms energy: -196.748421 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -42.464 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -490.295416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.295416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.295416 (E_RNA) where: Base-Base interactions energy: -291.988 where: short stacking energy: -133.087 Base-Backbone interact. energy: -1.249 local terms energy: -197.057673 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -511.906300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.906300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.906300 (E_RNA) where: Base-Base interactions energy: -317.146 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.345 local terms energy: -194.415768 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -44.787 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: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -390.088576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.088576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.088576 (E_RNA) where: Base-Base interactions energy: -209.259 where: short stacking energy: -107.468 Base-Backbone interact. energy: 0.848 local terms energy: -181.677658 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -369.143898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.143898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.143898 (E_RNA) where: Base-Base interactions energy: -219.173 where: short stacking energy: -109.603 Base-Backbone interact. energy: -2.061 local terms energy: -147.909489 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -366.852822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.852822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.852822 (E_RNA) where: Base-Base interactions energy: -218.434 where: short stacking energy: -125.789 Base-Backbone interact. energy: -1.163 local terms energy: -147.255182 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -14.966 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: 11 Temperature: 1.300000 Total energy: -226.998157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.998157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.998157 (E_RNA) where: Base-Base interactions energy: -86.526 where: short stacking energy: -83.245 Base-Backbone interact. energy: 0.093 local terms energy: -140.564913 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -218.630459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.630459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.630459 (E_RNA) where: Base-Base interactions energy: -82.658 where: short stacking energy: -78.824 Base-Backbone interact. energy: 1.387 local terms energy: -137.359217 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -669.096740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.096740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.096740 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -203.752 Base-Backbone interact. energy: -0.412 local terms energy: -234.854538 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -632.616212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.616212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.616212 (E_RNA) where: Base-Base interactions energy: -409.480 where: short stacking energy: -177.588 Base-Backbone interact. energy: 1.467 local terms energy: -224.603384 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -45.869 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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -540.737329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.737329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.737329 (E_RNA) where: Base-Base interactions energy: -327.395 where: short stacking energy: -172.242 Base-Backbone interact. energy: -1.036 local terms energy: -212.306176 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -490.835138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.835138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.835138 (E_RNA) where: Base-Base interactions energy: -300.623 where: short stacking energy: -158.157 Base-Backbone interact. energy: -1.291 local terms energy: -188.920795 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -36.963 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: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -532.267304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.267304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.267304 (E_RNA) where: Base-Base interactions energy: -339.226 where: short stacking energy: -177.629 Base-Backbone interact. energy: 0.544 local terms energy: -193.585568 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -38.903 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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -395.677443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.677443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.677443 (E_RNA) where: Base-Base interactions energy: -233.829 where: short stacking energy: -110.146 Base-Backbone interact. energy: 1.658 local terms energy: -163.507066 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -8.513 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: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -349.612900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.612900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.612900 (E_RNA) where: Base-Base interactions energy: -191.710 where: short stacking energy: -108.934 Base-Backbone interact. energy: -1.040 local terms energy: -156.862825 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -338.577066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.577066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.577066 (E_RNA) where: Base-Base interactions energy: -181.437 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.506 local terms energy: -156.633813 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -232.048622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.048622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.048622 (E_RNA) where: Base-Base interactions energy: -96.462 where: short stacking energy: -92.488 Base-Backbone interact. energy: -0.409 local terms energy: -135.177462 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -255.219702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.219702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.219702 (E_RNA) where: Base-Base interactions energy: -120.834 where: short stacking energy: -82.894 Base-Backbone interact. energy: -0.467 local terms energy: -133.919192 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -671.772632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.772632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.772632 (E_RNA) where: Base-Base interactions energy: -449.484 where: short stacking energy: -217.187 Base-Backbone interact. energy: -0.326 local terms energy: -221.962476 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -636.470553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.470553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.470553 (E_RNA) where: Base-Base interactions energy: -393.012 where: short stacking energy: -187.430 Base-Backbone interact. energy: -1.045 local terms energy: -242.414123 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -55.216 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -534.890062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.890062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.890062 (E_RNA) where: Base-Base interactions energy: -337.111 where: short stacking energy: -173.642 Base-Backbone interact. energy: -1.916 local terms energy: -195.863485 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -589.100780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.100780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.100780 (E_RNA) where: Base-Base interactions energy: -375.595 where: short stacking energy: -176.864 Base-Backbone interact. energy: -0.162 local terms energy: -213.344319 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -52.821 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -447.693084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.693084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.693084 (E_RNA) where: Base-Base interactions energy: -266.524 where: short stacking energy: -145.368 Base-Backbone interact. energy: 0.164 local terms energy: -181.333050 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -390.928228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.928228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.928228 (E_RNA) where: Base-Base interactions energy: -224.138 where: short stacking energy: -119.423 Base-Backbone interact. energy: -0.722 local terms energy: -166.067727 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -380.194237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.194237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.194237 (E_RNA) where: Base-Base interactions energy: -225.035 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.125 local terms energy: -155.034063 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -15.957 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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -356.568719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.568719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.568719 (E_RNA) where: Base-Base interactions energy: -203.754 where: short stacking energy: -91.284 Base-Backbone interact. energy: 1.738 local terms energy: -154.552520 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -220.379363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.379363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.379363 (E_RNA) where: Base-Base interactions energy: -75.143 where: short stacking energy: -62.583 Base-Backbone interact. energy: 0.516 local terms energy: -145.752277 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: 4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -219.182933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.182933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.182933 (E_RNA) where: Base-Base interactions energy: -103.739 where: short stacking energy: -77.931 Base-Backbone interact. energy: 0.727 local terms energy: -116.171520 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -675.058902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.058902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.058902 (E_RNA) where: Base-Base interactions energy: -449.719 where: short stacking energy: -202.045 Base-Backbone interact. energy: 0.196 local terms energy: -225.535914 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -51.652 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -634.962123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.962123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.962123 (E_RNA) where: Base-Base interactions energy: -412.143 where: short stacking energy: -200.311 Base-Backbone interact. energy: 1.003 local terms energy: -223.821922 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -633.269332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.269332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.269332 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -197.292 Base-Backbone interact. energy: -0.114 local terms energy: -210.788372 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -49.428 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: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -524.608975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.608975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.608975 (E_RNA) where: Base-Base interactions energy: -325.203 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.299 local terms energy: -199.107512 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -37.702 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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -411.138642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.138642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.138642 (E_RNA) where: Base-Base interactions energy: -244.646 where: short stacking energy: -149.602 Base-Backbone interact. energy: 0.797 local terms energy: -167.289647 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -386.624937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.624937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.624937 (E_RNA) where: Base-Base interactions energy: -215.455 where: short stacking energy: -129.297 Base-Backbone interact. energy: 3.738 local terms energy: -174.908561 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -26.406 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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -404.080837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.080837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.080837 (E_RNA) where: Base-Base interactions energy: -232.509 where: short stacking energy: -121.755 Base-Backbone interact. energy: 1.457 local terms energy: -173.029028 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -357.438872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.438872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.438872 (E_RNA) where: Base-Base interactions energy: -188.295 where: short stacking energy: -103.478 Base-Backbone interact. energy: 1.877 local terms energy: -171.021377 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -240.289339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.289339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.289339 (E_RNA) where: Base-Base interactions energy: -104.851 where: short stacking energy: -74.830 Base-Backbone interact. energy: 0.802 local terms energy: -136.240012 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -213.976368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.976368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.976368 (E_RNA) where: Base-Base interactions energy: -85.146 where: short stacking energy: -57.018 Base-Backbone interact. energy: 0.130 local terms energy: -128.960781 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: 5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -652.470430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.470430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.470430 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -191.456 Base-Backbone interact. energy: 6.581 local terms energy: -221.456991 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -643.325643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.325643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.325643 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -185.016 Base-Backbone interact. energy: -0.428 local terms energy: -215.004356 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -49.213 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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -603.890563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.890563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.890563 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -191.193 Base-Backbone interact. energy: -3.127 local terms energy: -206.511728 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -51.622 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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -499.343883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.343883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.343883 (E_RNA) where: Base-Base interactions energy: -321.620 where: short stacking energy: -136.129 Base-Backbone interact. energy: -1.866 local terms energy: -175.857989 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -19.004 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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -389.377641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.377641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.377641 (E_RNA) where: Base-Base interactions energy: -225.546 where: short stacking energy: -133.128 Base-Backbone interact. energy: -0.671 local terms energy: -163.160754 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -20.428 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: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -433.220511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.220511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.220511 (E_RNA) where: Base-Base interactions energy: -261.451 where: short stacking energy: -129.848 Base-Backbone interact. energy: -0.343 local terms energy: -171.426800 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -347.159137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.159137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.159137 (E_RNA) where: Base-Base interactions energy: -183.466 where: short stacking energy: -86.622 Base-Backbone interact. energy: -0.813 local terms energy: -162.880018 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -272.825449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.825449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.825449 (E_RNA) where: Base-Base interactions energy: -134.076 where: short stacking energy: -77.331 Base-Backbone interact. energy: -0.857 local terms energy: -137.892176 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: 1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -293.613081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.613081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.613081 (E_RNA) where: Base-Base interactions energy: -143.687 where: short stacking energy: -86.896 Base-Backbone interact. energy: -1.140 local terms energy: -148.785625 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: 0.487 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -212.788926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.788926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.788926 (E_RNA) where: Base-Base interactions energy: -75.228 where: short stacking energy: -63.238 Base-Backbone interact. energy: 0.941 local terms energy: -138.501192 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -1.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -675.435982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.435982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.435982 (E_RNA) where: Base-Base interactions energy: -444.711 where: short stacking energy: -209.667 Base-Backbone interact. energy: -0.578 local terms energy: -230.146709 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -58.077 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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -671.611400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.611400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.611400 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -207.030 Base-Backbone interact. energy: -1.371 local terms energy: -239.071047 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -59.847 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: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -623.061790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.061790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.061790 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -188.708 Base-Backbone interact. energy: -0.941 local terms energy: -212.806561 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -533.439648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.439648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439648 (E_RNA) where: Base-Base interactions energy: -343.820 where: short stacking energy: -142.933 Base-Backbone interact. energy: 2.727 local terms energy: -192.346484 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -33.279 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: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -475.971531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.971531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.971531 (E_RNA) where: Base-Base interactions energy: -312.114 where: short stacking energy: -141.569 Base-Backbone interact. energy: -1.435 local terms energy: -162.422850 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -366.208264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.208264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.208264 (E_RNA) where: Base-Base interactions energy: -184.482 where: short stacking energy: -110.345 Base-Backbone interact. energy: -0.140 local terms energy: -181.586338 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -292.508888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.508888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.508888 (E_RNA) where: Base-Base interactions energy: -148.420 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.519 local terms energy: -143.570048 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: 2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -262.600610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.600610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.600610 (E_RNA) where: Base-Base interactions energy: -130.231 where: short stacking energy: -92.149 Base-Backbone interact. energy: -1.765 local terms energy: -130.604975 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -209.410540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.410540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.410540 (E_RNA) where: Base-Base interactions energy: -67.476 where: short stacking energy: -60.175 Base-Backbone interact. energy: -0.080 local terms energy: -141.854161 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: 1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -207.091936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.091936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.091936 (E_RNA) where: Base-Base interactions energy: -82.007 where: short stacking energy: -57.530 Base-Backbone interact. energy: 1.203 local terms energy: -126.288571 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -679.382278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.382278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.382278 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -208.781 Base-Backbone interact. energy: -0.508 local terms energy: -239.398049 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -64.638 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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -678.417782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.417782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.417782 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -215.517 Base-Backbone interact. energy: 0.297 local terms energy: -233.341926 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -66.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -621.989821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.989821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.989821 (E_RNA) where: Base-Base interactions energy: -411.541 where: short stacking energy: -177.749 Base-Backbone interact. energy: -0.187 local terms energy: -210.261030 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -557.345618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.345618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.345618 (E_RNA) where: Base-Base interactions energy: -357.306 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.876 local terms energy: -199.164225 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -38.704 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: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -493.771122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.771122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.771122 (E_RNA) where: Base-Base interactions energy: -308.650 where: short stacking energy: -163.624 Base-Backbone interact. energy: -1.183 local terms energy: -183.937863 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -36.348 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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -378.001030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.001030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.001030 (E_RNA) where: Base-Base interactions energy: -192.705 where: short stacking energy: -125.912 Base-Backbone interact. energy: -0.738 local terms energy: -184.558604 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -333.111926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.111926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.111926 (E_RNA) where: Base-Base interactions energy: -161.457 where: short stacking energy: -88.182 Base-Backbone interact. energy: -0.834 local terms energy: -170.820806 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -243.348071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.348071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.348071 (E_RNA) where: Base-Base interactions energy: -97.975 where: short stacking energy: -76.330 Base-Backbone interact. energy: -0.143 local terms energy: -145.230002 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: 7.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -272.957202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.957202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.957202 (E_RNA) where: Base-Base interactions energy: -130.983 where: short stacking energy: -76.285 Base-Backbone interact. energy: -0.755 local terms energy: -141.219458 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -187.006269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.006269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.006269 (E_RNA) where: Base-Base interactions energy: -83.786 where: short stacking energy: -69.202 Base-Backbone interact. energy: -0.217 local terms energy: -103.004102 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: 0.822 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -693.412813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.412813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.412813 (E_RNA) where: Base-Base interactions energy: -450.109 where: short stacking energy: -216.221 Base-Backbone interact. energy: -0.208 local terms energy: -243.096315 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -662.727917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.727917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.727917 (E_RNA) where: Base-Base interactions energy: -441.159 where: short stacking energy: -188.822 Base-Backbone interact. energy: -0.118 local terms energy: -221.450922 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -55.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -622.430076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.430076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.430076 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -202.501 Base-Backbone interact. energy: -1.400 local terms energy: -198.748301 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -26.409 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: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -534.055472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.055472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.055472 (E_RNA) where: Base-Base interactions energy: -335.523 where: short stacking energy: -166.689 Base-Backbone interact. energy: 0.366 local terms energy: -198.898049 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -490.554237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.554237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.554237 (E_RNA) where: Base-Base interactions energy: -301.165 where: short stacking energy: -138.905 Base-Backbone interact. energy: -1.062 local terms energy: -188.327697 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -411.381149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.381149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.381149 (E_RNA) where: Base-Base interactions energy: -230.413 where: short stacking energy: -123.238 Base-Backbone interact. energy: -1.923 local terms energy: -179.044912 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -326.700363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.700363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.700363 (E_RNA) where: Base-Base interactions energy: -180.437 where: short stacking energy: -108.870 Base-Backbone interact. energy: -0.701 local terms energy: -145.561711 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -223.535745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.535745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.535745 (E_RNA) where: Base-Base interactions energy: -88.594 where: short stacking energy: -66.217 Base-Backbone interact. energy: -1.303 local terms energy: -133.638319 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: 1.581 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -234.197017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.197017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.197017 (E_RNA) where: Base-Base interactions energy: -99.584 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.031 local terms energy: -134.581671 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -212.993097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.993097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.993097 (E_RNA) where: Base-Base interactions energy: -73.766 where: short stacking energy: -35.975 Base-Backbone interact. energy: 1.248 local terms energy: -140.474856 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: 4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -704.045564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.045564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.045564 (E_RNA) where: Base-Base interactions energy: -463.871 where: short stacking energy: -226.341 Base-Backbone interact. energy: -1.674 local terms energy: -238.501130 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -30.936 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: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -655.033487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.033487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.033487 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -200.894 Base-Backbone interact. energy: -0.386 local terms energy: -221.416611 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -52.654 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: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -643.750469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.750469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.750469 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -209.547 Base-Backbone interact. energy: -2.316 local terms energy: -220.736075 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -57.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -494.145264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.145264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.145264 (E_RNA) where: Base-Base interactions energy: -312.931 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.103 local terms energy: -181.111622 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -479.869332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.869332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.869332 (E_RNA) where: Base-Base interactions energy: -292.483 where: short stacking energy: -141.058 Base-Backbone interact. energy: -1.467 local terms energy: -185.920043 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -41.483 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: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -402.082117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.082117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.082117 (E_RNA) where: Base-Base interactions energy: -232.238 where: short stacking energy: -125.303 Base-Backbone interact. energy: 0.644 local terms energy: -170.488167 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -20.596 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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -320.024569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.024569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.024569 (E_RNA) where: Base-Base interactions energy: -142.134 where: short stacking energy: -104.243 Base-Backbone interact. energy: 3.638 local terms energy: -181.529136 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -267.312010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.312010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.312010 (E_RNA) where: Base-Base interactions energy: -110.310 where: short stacking energy: -74.173 Base-Backbone interact. energy: -1.764 local terms energy: -155.237827 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -269.394386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.394386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.394386 (E_RNA) where: Base-Base interactions energy: -118.041 where: short stacking energy: -87.606 Base-Backbone interact. energy: -0.596 local terms energy: -150.757603 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -10.441 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -221.770186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.770186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.770186 (E_RNA) where: Base-Base interactions energy: -89.391 where: short stacking energy: -68.453 Base-Backbone interact. energy: 0.884 local terms energy: -133.263155 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: 2.003 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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -704.203983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.203983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.203983 (E_RNA) where: Base-Base interactions energy: -454.279 where: short stacking energy: -223.376 Base-Backbone interact. energy: -1.314 local terms energy: -248.610728 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -64.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -669.901053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.901053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.901053 (E_RNA) where: Base-Base interactions energy: -442.853 where: short stacking energy: -197.275 Base-Backbone interact. energy: -0.379 local terms energy: -226.668524 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -628.012094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.012094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.012094 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -208.128 Base-Backbone interact. energy: -1.549 local terms energy: -204.568994 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -539.050400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.050400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.050400 (E_RNA) where: Base-Base interactions energy: -339.210 where: short stacking energy: -166.302 Base-Backbone interact. energy: -1.808 local terms energy: -198.032686 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -483.628647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.628647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.628647 (E_RNA) where: Base-Base interactions energy: -293.702 where: short stacking energy: -140.073 Base-Backbone interact. energy: -2.022 local terms energy: -187.904869 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -31.968 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: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -453.613793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.613793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.613793 (E_RNA) where: Base-Base interactions energy: -278.821 where: short stacking energy: -139.298 Base-Backbone interact. energy: -0.716 local terms energy: -174.077012 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -278.226068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.226068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.226068 (E_RNA) where: Base-Base interactions energy: -129.832 where: short stacking energy: -81.249 Base-Backbone interact. energy: -1.888 local terms energy: -146.505418 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -9.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -277.709397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.709397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.709397 (E_RNA) where: Base-Base interactions energy: -133.943 where: short stacking energy: -94.153 Base-Backbone interact. energy: 0.363 local terms energy: -144.129932 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -232.956654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.956654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.956654 (E_RNA) where: Base-Base interactions energy: -107.060 where: short stacking energy: -82.227 Base-Backbone interact. energy: 0.587 local terms energy: -126.483759 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -211.943287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.943287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.943287 (E_RNA) where: Base-Base interactions energy: -72.090 where: short stacking energy: -69.538 Base-Backbone interact. energy: 4.466 local terms energy: -144.319168 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: 1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -710.959012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.959012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.959012 (E_RNA) where: Base-Base interactions energy: -470.616 where: short stacking energy: -223.532 Base-Backbone interact. energy: 0.216 local terms energy: -240.559271 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -690.588055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.588055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.588055 (E_RNA) where: Base-Base interactions energy: -458.229 where: short stacking energy: -207.785 Base-Backbone interact. energy: -0.373 local terms energy: -231.985789 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -637.293514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.293514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.293514 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -181.963 Base-Backbone interact. energy: 0.399 local terms energy: -207.442003 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -45.324 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: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -527.327850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.327850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.327850 (E_RNA) where: Base-Base interactions energy: -328.984 where: short stacking energy: -145.668 Base-Backbone interact. energy: 3.801 local terms energy: -202.144061 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -36.809 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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -529.128900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.128900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.128900 (E_RNA) where: Base-Base interactions energy: -338.070 where: short stacking energy: -159.855 Base-Backbone interact. energy: -1.953 local terms energy: -189.106603 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -456.788083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.788083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.788083 (E_RNA) where: Base-Base interactions energy: -279.160 where: short stacking energy: -125.934 Base-Backbone interact. energy: -1.964 local terms energy: -175.664586 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -294.175100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.175100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.175100 (E_RNA) where: Base-Base interactions energy: -151.193 where: short stacking energy: -99.449 Base-Backbone interact. energy: 1.541 local terms energy: -144.522152 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -233.465445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.465445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.465445 (E_RNA) where: Base-Base interactions energy: -107.486 where: short stacking energy: -70.596 Base-Backbone interact. energy: 4.667 local terms energy: -130.646478 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -18.847 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: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -219.298436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.298436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.298436 (E_RNA) where: Base-Base interactions energy: -78.065 where: short stacking energy: -71.573 Base-Backbone interact. energy: 2.626 local terms energy: -143.859728 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -196.487373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.487373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.487373 (E_RNA) where: Base-Base interactions energy: -56.360 where: short stacking energy: -47.088 Base-Backbone interact. energy: -0.119 local terms energy: -140.008069 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: 9.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -715.941978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.941978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.941978 (E_RNA) where: Base-Base interactions energy: -471.331 where: short stacking energy: -223.731 Base-Backbone interact. energy: -1.148 local terms energy: -243.463507 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -67.876 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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -687.413844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.413844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.413844 (E_RNA) where: Base-Base interactions energy: -469.522 where: short stacking energy: -209.588 Base-Backbone interact. energy: -0.758 local terms energy: -217.133346 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -611.329567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.329567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.329567 (E_RNA) where: Base-Base interactions energy: -387.538 where: short stacking energy: -191.918 Base-Backbone interact. energy: -1.793 local terms energy: -221.998017 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -53.697 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -510.977016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.977016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.977016 (E_RNA) where: Base-Base interactions energy: -315.614 where: short stacking energy: -152.402 Base-Backbone interact. energy: -0.671 local terms energy: -194.691446 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -542.645520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.645520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.645520 (E_RNA) where: Base-Base interactions energy: -333.159 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.954 local terms energy: -208.532047 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -472.703547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.703547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.703547 (E_RNA) where: Base-Base interactions energy: -292.407 where: short stacking energy: -118.895 Base-Backbone interact. energy: -0.050 local terms energy: -180.247237 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -302.135090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.135090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.135090 (E_RNA) where: Base-Base interactions energy: -146.049 where: short stacking energy: -78.107 Base-Backbone interact. energy: -0.501 local terms energy: -155.585134 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -29.398 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: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -219.602709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.602709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.602709 (E_RNA) where: Base-Base interactions energy: -63.452 where: short stacking energy: -61.299 Base-Backbone interact. energy: -1.657 local terms energy: -154.494418 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -217.870597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.870597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.870597 (E_RNA) where: Base-Base interactions energy: -85.043 where: short stacking energy: -80.883 Base-Backbone interact. energy: 0.317 local terms energy: -133.144568 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -11.343 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: 22 Temperature: 1.350000 Total energy: -208.693287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.693287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.693287 (E_RNA) where: Base-Base interactions energy: -77.539 where: short stacking energy: -66.922 Base-Backbone interact. energy: -1.306 local terms energy: -129.848704 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: 5.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -727.882649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.882649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.882649 (E_RNA) where: Base-Base interactions energy: -493.911 where: short stacking energy: -220.985 Base-Backbone interact. energy: -0.159 local terms energy: -233.812252 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -68.792 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: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -658.439609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.439609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.439609 (E_RNA) where: Base-Base interactions energy: -437.359 where: short stacking energy: -199.450 Base-Backbone interact. energy: -1.494 local terms energy: -219.585818 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -652.415294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.415294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.415294 (E_RNA) where: Base-Base interactions energy: -436.260 where: short stacking energy: -217.937 Base-Backbone interact. energy: 0.019 local terms energy: -216.173508 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -60.542 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -589.654134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.654134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.654134 (E_RNA) where: Base-Base interactions energy: -402.279 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.732 local terms energy: -186.643836 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -23.853 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -450.823730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.823730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.823730 (E_RNA) where: Base-Base interactions energy: -269.132 where: short stacking energy: -136.826 Base-Backbone interact. energy: -1.319 local terms energy: -180.372737 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -461.688231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.688231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.688231 (E_RNA) where: Base-Base interactions energy: -292.171 where: short stacking energy: -144.060 Base-Backbone interact. energy: 0.200 local terms energy: -169.717006 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -27.445 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: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -268.644511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.644511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.644511 (E_RNA) where: Base-Base interactions energy: -100.109 where: short stacking energy: -89.069 Base-Backbone interact. energy: -1.046 local terms energy: -167.489258 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -220.307042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.307042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.307042 (E_RNA) where: Base-Base interactions energy: -92.247 where: short stacking energy: -71.304 Base-Backbone interact. energy: -0.740 local terms energy: -127.319314 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.170 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: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -221.627781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.627781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.627781 (E_RNA) where: Base-Base interactions energy: -73.364 where: short stacking energy: -68.779 Base-Backbone interact. energy: 2.155 local terms energy: -150.419295 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -3.985 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: 23 Temperature: 1.350000 Total energy: -210.821804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.821804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.821804 (E_RNA) where: Base-Base interactions energy: -93.026 where: short stacking energy: -88.988 Base-Backbone interact. energy: -0.904 local terms energy: -116.892218 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -707.145790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.145790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.145790 (E_RNA) where: Base-Base interactions energy: -462.403 where: short stacking energy: -219.056 Base-Backbone interact. energy: -0.974 local terms energy: -243.768677 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -66.416 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -681.858413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.858413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.858413 (E_RNA) where: Base-Base interactions energy: -461.145 where: short stacking energy: -204.566 Base-Backbone interact. energy: -0.845 local terms energy: -219.867984 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -650.311119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.311119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.311119 (E_RNA) where: Base-Base interactions energy: -443.823 where: short stacking energy: -198.612 Base-Backbone interact. energy: -0.984 local terms energy: -205.503599 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -58.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -584.090548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.090548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090548 (E_RNA) where: Base-Base interactions energy: -387.119 where: short stacking energy: -141.244 Base-Backbone interact. energy: -2.415 local terms energy: -194.556471 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -30.202 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: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -480.162595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.162595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.162595 (E_RNA) where: Base-Base interactions energy: -297.880 where: short stacking energy: -153.794 Base-Backbone interact. energy: -1.096 local terms energy: -181.186737 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -410.749790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.749790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.749790 (E_RNA) where: Base-Base interactions energy: -244.394 where: short stacking energy: -98.705 Base-Backbone interact. energy: -1.685 local terms energy: -164.671643 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -271.917526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.917526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.917526 (E_RNA) where: Base-Base interactions energy: -122.012 where: short stacking energy: -77.712 Base-Backbone interact. energy: 0.359 local terms energy: -150.264313 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -21.265 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: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -241.994562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.994562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.994562 (E_RNA) where: Base-Base interactions energy: -104.861 where: short stacking energy: -95.004 Base-Backbone interact. energy: -0.947 local terms energy: -136.186128 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.663 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: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -236.448808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.448808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.448808 (E_RNA) where: Base-Base interactions energy: -100.166 where: short stacking energy: -74.553 Base-Backbone interact. energy: -0.573 local terms energy: -135.710540 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -204.449652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.449652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.449652 (E_RNA) where: Base-Base interactions energy: -87.056 where: short stacking energy: -52.907 Base-Backbone interact. energy: -0.652 local terms energy: -116.742397 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: 3.409 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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -710.730269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.730269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.730269 (E_RNA) where: Base-Base interactions energy: -467.513 where: short stacking energy: -222.333 Base-Backbone interact. energy: -2.242 local terms energy: -240.975764 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -667.428942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.428942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.428942 (E_RNA) where: Base-Base interactions energy: -427.865 where: short stacking energy: -209.892 Base-Backbone interact. energy: 0.952 local terms energy: -240.515455 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -671.689482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.689482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.689482 (E_RNA) where: Base-Base interactions energy: -454.538 where: short stacking energy: -195.904 Base-Backbone interact. energy: -2.886 local terms energy: -214.266083 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -568.248113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.248113 (E_RNA) where: Base-Base interactions energy: -376.246 where: short stacking energy: -169.836 Base-Backbone interact. energy: -1.044 local terms energy: -190.958707 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -40.217 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: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -467.205292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.205292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.205292 (E_RNA) where: Base-Base interactions energy: -259.087 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.434 local terms energy: -207.683913 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -398.360211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.360211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.360211 (E_RNA) where: Base-Base interactions energy: -221.574 where: short stacking energy: -121.649 Base-Backbone interact. energy: -0.547 local terms energy: -176.239286 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -285.457384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.457384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.457384 (E_RNA) where: Base-Base interactions energy: -118.893 where: short stacking energy: -102.797 Base-Backbone interact. energy: -1.349 local terms energy: -165.215477 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -18.872 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: 25 Temperature: 1.250000 Total energy: -240.543386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.543386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.543386 (E_RNA) where: Base-Base interactions energy: -95.912 where: short stacking energy: -62.944 Base-Backbone interact. energy: -0.192 local terms energy: -144.439134 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -6.851 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: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -214.811440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.811440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.811440 (E_RNA) where: Base-Base interactions energy: -78.277 where: short stacking energy: -63.099 Base-Backbone interact. energy: 0.736 local terms energy: -137.269936 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -23.005 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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -229.991644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.991644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.991644 (E_RNA) where: Base-Base interactions energy: -96.567 where: short stacking energy: -81.094 Base-Backbone interact. energy: -0.500 local terms energy: -132.924751 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -716.859772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.859772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.859772 (E_RNA) where: Base-Base interactions energy: -482.190 where: short stacking energy: -223.531 Base-Backbone interact. energy: 2.137 local terms energy: -236.806954 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -63.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -649.417011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.417011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.417011 (E_RNA) where: Base-Base interactions energy: -414.454 where: short stacking energy: -206.671 Base-Backbone interact. energy: 0.980 local terms energy: -235.942260 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -65.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -668.372058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.372058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.372058 (E_RNA) where: Base-Base interactions energy: -445.372 where: short stacking energy: -188.754 Base-Backbone interact. energy: -1.694 local terms energy: -221.306566 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -578.574473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.574473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.574473 (E_RNA) where: Base-Base interactions energy: -379.893 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.699 local terms energy: -197.981853 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -49.047 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: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -521.605641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.605641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.605641 (E_RNA) where: Base-Base interactions energy: -339.455 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.414 local terms energy: -181.737266 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -401.846332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.846332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.846332 (E_RNA) where: Base-Base interactions energy: -222.116 where: short stacking energy: -114.221 Base-Backbone interact. energy: -1.963 local terms energy: -177.766889 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -23.031 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: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -272.598480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.598480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.598480 (E_RNA) where: Base-Base interactions energy: -112.269 where: short stacking energy: -67.749 Base-Backbone interact. energy: -0.997 local terms energy: -159.331689 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -246.748401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.748401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.748401 (E_RNA) where: Base-Base interactions energy: -106.699 where: short stacking energy: -72.087 Base-Backbone interact. energy: -0.014 local terms energy: -140.035258 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: 6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -220.041620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.041620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.041620 (E_RNA) where: Base-Base interactions energy: -99.996 where: short stacking energy: -81.285 Base-Backbone interact. energy: 0.989 local terms energy: -121.035248 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: 5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -220.541753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.541753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.541753 (E_RNA) where: Base-Base interactions energy: -85.032 where: short stacking energy: -48.261 Base-Backbone interact. energy: 2.874 local terms energy: -138.383527 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -722.608105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.608105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.608105 (E_RNA) where: Base-Base interactions energy: -469.732 where: short stacking energy: -212.012 Base-Backbone interact. energy: -0.276 local terms energy: -252.599648 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -62.003 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: 27 Temperature: 0.950000 Total energy: -696.771829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.771829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.771829 (E_RNA) where: Base-Base interactions energy: -473.960 where: short stacking energy: -213.560 Base-Backbone interact. energy: -2.563 local terms energy: -220.248961 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -28.089 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: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -632.455562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.455562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.455562 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -200.936 Base-Backbone interact. energy: -0.219 local terms energy: -215.790314 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -541.782301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.782301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.782301 (E_RNA) where: Base-Base interactions energy: -353.591 where: short stacking energy: -145.509 Base-Backbone interact. energy: -1.867 local terms energy: -186.324223 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -518.184258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.184258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.184258 (E_RNA) where: Base-Base interactions energy: -337.139 where: short stacking energy: -154.783 Base-Backbone interact. energy: -1.211 local terms energy: -179.834177 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -440.350554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.350554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.350554 (E_RNA) where: Base-Base interactions energy: -261.737 where: short stacking energy: -154.807 Base-Backbone interact. energy: -1.136 local terms energy: -177.477552 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -270.838491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.838491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.838491 (E_RNA) where: Base-Base interactions energy: -121.728 where: short stacking energy: -83.802 Base-Backbone interact. energy: 0.673 local terms energy: -149.783163 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -235.316077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.316077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.316077 (E_RNA) where: Base-Base interactions energy: -77.931 where: short stacking energy: -72.916 Base-Backbone interact. energy: -0.614 local terms energy: -156.770823 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -236.025564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.025564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.025564 (E_RNA) where: Base-Base interactions energy: -89.679 where: short stacking energy: -79.320 Base-Backbone interact. energy: 0.441 local terms energy: -146.787291 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -14.704 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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -199.427928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.427928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.427928 (E_RNA) where: Base-Base interactions energy: -69.603 where: short stacking energy: -61.052 Base-Backbone interact. energy: 2.523 local terms energy: -132.347851 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: 3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -703.978205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.978205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.978205 (E_RNA) where: Base-Base interactions energy: -469.256 where: short stacking energy: -211.160 Base-Backbone interact. energy: 5.104 local terms energy: -239.826402 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -60.955 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: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -686.651392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.651392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.651392 (E_RNA) where: Base-Base interactions energy: -461.213 where: short stacking energy: -199.402 Base-Backbone interact. energy: 2.706 local terms energy: -228.144791 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -56.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -651.200899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.200899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.200899 (E_RNA) where: Base-Base interactions energy: -432.696 where: short stacking energy: -190.734 Base-Backbone interact. energy: -0.842 local terms energy: -217.662492 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -56.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -572.023580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.023580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.023580 (E_RNA) where: Base-Base interactions energy: -377.764 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.166 local terms energy: -194.093813 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -524.725961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.725961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.725961 (E_RNA) where: Base-Base interactions energy: -333.879 where: short stacking energy: -176.586 Base-Backbone interact. energy: 2.420 local terms energy: -193.266103 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -456.244024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.244024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.244024 (E_RNA) where: Base-Base interactions energy: -272.591 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.042 local terms energy: -183.610517 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -23.758 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: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -309.715256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.715256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.715256 (E_RNA) where: Base-Base interactions energy: -156.156 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.427 local terms energy: -153.132257 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -243.506136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.506136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.506136 (E_RNA) where: Base-Base interactions energy: -109.902 where: short stacking energy: -102.978 Base-Backbone interact. energy: -0.638 local terms energy: -132.966067 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -8.330 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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -302.723683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.723683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.723683 (E_RNA) where: Base-Base interactions energy: -162.743 where: short stacking energy: -81.682 Base-Backbone interact. energy: -0.526 local terms energy: -139.455026 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -207.228066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.228066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.228066 (E_RNA) where: Base-Base interactions energy: -70.275 where: short stacking energy: -61.138 Base-Backbone interact. energy: -0.311 local terms energy: -136.642340 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: 2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -721.366582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.366582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.366582 (E_RNA) where: Base-Base interactions energy: -480.529 where: short stacking energy: -210.394 Base-Backbone interact. energy: 0.308 local terms energy: -241.145594 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -59.406 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -671.526396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.526396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.526396 (E_RNA) where: Base-Base interactions energy: -447.808 where: short stacking energy: -206.295 Base-Backbone interact. energy: -0.458 local terms energy: -223.260978 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -56.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -642.799456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.799456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.799456 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -177.791 Base-Backbone interact. energy: -0.153 local terms energy: -217.562924 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -50.132 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: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -546.445317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.445317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.445317 (E_RNA) where: Base-Base interactions energy: -360.545 where: short stacking energy: -169.318 Base-Backbone interact. energy: 3.685 local terms energy: -189.585154 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -27.217 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: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -535.312280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.312280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.312280 (E_RNA) where: Base-Base interactions energy: -342.931 where: short stacking energy: -182.942 Base-Backbone interact. energy: -0.258 local terms energy: -192.122573 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -446.829575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.829575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.829575 (E_RNA) where: Base-Base interactions energy: -275.411 where: short stacking energy: -127.502 Base-Backbone interact. energy: 0.658 local terms energy: -172.076083 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -26.822 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: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -337.510023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.510023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.510023 (E_RNA) where: Base-Base interactions energy: -168.642 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.939 local terms energy: -167.928872 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -25.740 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: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -368.396098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.396098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.396098 (E_RNA) where: Base-Base interactions energy: -221.117 where: short stacking energy: -113.229 Base-Backbone interact. energy: 0.855 local terms energy: -148.133182 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -234.881468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.881468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.881468 (E_RNA) where: Base-Base interactions energy: -110.322 where: short stacking energy: -77.953 Base-Backbone interact. energy: -0.241 local terms energy: -124.317896 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: 7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -198.832025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.832025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.832025 (E_RNA) where: Base-Base interactions energy: -82.209 where: short stacking energy: -72.019 Base-Backbone interact. energy: 1.357 local terms energy: -117.979695 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: 0.202 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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -730.525922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.525922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.525922 (E_RNA) where: Base-Base interactions energy: -484.457 where: short stacking energy: -219.404 Base-Backbone interact. energy: -0.226 local terms energy: -245.842200 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -71.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -676.964107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.964107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.964107 (E_RNA) where: Base-Base interactions energy: -454.430 where: short stacking energy: -197.578 Base-Backbone interact. energy: -1.609 local terms energy: -220.925480 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -55.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -635.375494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.375494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.375494 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -183.309 Base-Backbone interact. energy: -1.434 local terms energy: -213.955341 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -52.492 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: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -570.520102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520102 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -155.453 Base-Backbone interact. energy: -1.082 local terms energy: -189.707929 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -34.826 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -503.781847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.781847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.781847 (E_RNA) where: Base-Base interactions energy: -304.832 where: short stacking energy: -155.137 Base-Backbone interact. energy: -1.497 local terms energy: -197.453372 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -38.848 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: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -500.816110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.816110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.816110 (E_RNA) where: Base-Base interactions energy: -313.536 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.749 local terms energy: -186.531376 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -387.684296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.684296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.684296 (E_RNA) where: Base-Base interactions energy: -239.581 where: short stacking energy: -127.922 Base-Backbone interact. energy: -1.273 local terms energy: -146.830188 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -357.260956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.260956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.260956 (E_RNA) where: Base-Base interactions energy: -191.256 where: short stacking energy: -87.264 Base-Backbone interact. energy: -1.633 local terms energy: -164.371158 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -235.459754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.459754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.459754 (E_RNA) where: Base-Base interactions energy: -86.353 where: short stacking energy: -81.016 Base-Backbone interact. energy: -1.866 local terms energy: -147.241206 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -217.477128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.477128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.477128 (E_RNA) where: Base-Base interactions energy: -99.186 where: short stacking energy: -48.974 Base-Backbone interact. energy: -0.529 local terms energy: -117.762082 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: 10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -721.459310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.459310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.459310 (E_RNA) where: Base-Base interactions energy: -486.138 where: short stacking energy: -224.946 Base-Backbone interact. energy: -0.424 local terms energy: -234.896670 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -30.739 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: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -685.167705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.167705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.167705 (E_RNA) where: Base-Base interactions energy: -471.497 where: short stacking energy: -198.224 Base-Backbone interact. energy: 0.691 local terms energy: -214.361061 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -45.018 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: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -617.252579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.252579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.252579 (E_RNA) where: Base-Base interactions energy: -401.073 where: short stacking energy: -168.631 Base-Backbone interact. energy: 0.424 local terms energy: -216.604407 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -36.343 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: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -572.923314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.923314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.923314 (E_RNA) where: Base-Base interactions energy: -366.639 where: short stacking energy: -159.957 Base-Backbone interact. energy: -1.288 local terms energy: -204.997094 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -478.754501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.754501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.754501 (E_RNA) where: Base-Base interactions energy: -289.735 where: short stacking energy: -170.207 Base-Backbone interact. energy: -1.089 local terms energy: -187.930148 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -34.474 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -583.395046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.395046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395046 (E_RNA) where: Base-Base interactions energy: -382.791 where: short stacking energy: -189.130 Base-Backbone interact. energy: -2.593 local terms energy: -198.010860 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -384.896618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.896618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.896618 (E_RNA) where: Base-Base interactions energy: -207.857 where: short stacking energy: -104.816 Base-Backbone interact. energy: -1.271 local terms energy: -175.768544 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -23.319 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -327.203405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.203405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.203405 (E_RNA) where: Base-Base interactions energy: -190.002 where: short stacking energy: -98.758 Base-Backbone interact. energy: -0.153 local terms energy: -137.048538 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -219.568751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.568751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.568751 (E_RNA) where: Base-Base interactions energy: -89.242 where: short stacking energy: -74.440 Base-Backbone interact. energy: 0.270 local terms energy: -130.597204 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -236.181791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.181791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.181791 (E_RNA) where: Base-Base interactions energy: -115.806 where: short stacking energy: -73.906 Base-Backbone interact. energy: 1.399 local terms energy: -121.774045 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: 8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -713.040671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.040671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.040671 (E_RNA) where: Base-Base interactions energy: -471.304 where: short stacking energy: -208.686 Base-Backbone interact. energy: -0.766 local terms energy: -240.970503 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -59.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -684.494331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.494331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.494331 (E_RNA) where: Base-Base interactions energy: -457.293 where: short stacking energy: -191.631 Base-Backbone interact. energy: -0.815 local terms energy: -226.385889 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -597.730486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.730486 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -162.318 Base-Backbone interact. energy: -2.960 local terms energy: -194.065426 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -553.471367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.471367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471367 (E_RNA) where: Base-Base interactions energy: -353.672 where: short stacking energy: -173.158 Base-Backbone interact. energy: -1.395 local terms energy: -198.404806 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -584.208264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.208264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.208264 (E_RNA) where: Base-Base interactions energy: -388.868 where: short stacking energy: -182.265 Base-Backbone interact. energy: -0.018 local terms energy: -195.322158 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -531.884329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.884329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.884329 (E_RNA) where: Base-Base interactions energy: -325.972 where: short stacking energy: -180.705 Base-Backbone interact. energy: -1.521 local terms energy: -204.390858 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -52.493 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: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -409.021547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.021547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.021547 (E_RNA) where: Base-Base interactions energy: -237.874 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.160 local terms energy: -170.987564 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -26.438 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: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -323.281174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.281174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.281174 (E_RNA) where: Base-Base interactions energy: -180.272 where: short stacking energy: -100.849 Base-Backbone interact. energy: 1.264 local terms energy: -144.273101 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -252.111817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.111817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.111817 (E_RNA) where: Base-Base interactions energy: -116.522 where: short stacking energy: -81.941 Base-Backbone interact. energy: -0.787 local terms energy: -134.802615 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: 0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -222.912356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.912356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.912356 (E_RNA) where: Base-Base interactions energy: -83.397 where: short stacking energy: -75.957 Base-Backbone interact. energy: -0.610 local terms energy: -138.905226 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -4.826 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: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -695.411553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.411553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.411553 (E_RNA) where: Base-Base interactions energy: -469.604 where: short stacking energy: -208.305 Base-Backbone interact. energy: -0.529 local terms energy: -225.278019 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -708.807841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.807841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.807841 (E_RNA) where: Base-Base interactions energy: -473.362 where: short stacking energy: -193.555 Base-Backbone interact. energy: -0.966 local terms energy: -234.480230 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -55.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -621.773789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.773789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.773789 (E_RNA) where: Base-Base interactions energy: -407.081 where: short stacking energy: -179.533 Base-Backbone interact. energy: -4.318 local terms energy: -210.374976 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -41.733 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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -564.126521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.126521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.126521 (E_RNA) where: Base-Base interactions energy: -368.323 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.038 local terms energy: -195.765745 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -38.486 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: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -548.736068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.736068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.736068 (E_RNA) where: Base-Base interactions energy: -362.835 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.535 local terms energy: -185.366473 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -544.480198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.480198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.480198 (E_RNA) where: Base-Base interactions energy: -330.829 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.533 local terms energy: -213.118473 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -43.893 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: 33 Temperature: 1.200000 Total energy: -376.279367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.279367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.279367 (E_RNA) where: Base-Base interactions energy: -214.056 where: short stacking energy: -107.430 Base-Backbone interact. energy: -1.326 local terms energy: -160.897527 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -407.025441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.025441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.025441 (E_RNA) where: Base-Base interactions energy: -254.789 where: short stacking energy: -117.165 Base-Backbone interact. energy: -0.456 local terms energy: -151.780526 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -268.057223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.057223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.057223 (E_RNA) where: Base-Base interactions energy: -107.908 where: short stacking energy: -84.020 Base-Backbone interact. energy: -0.523 local terms energy: -159.625649 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -8.275 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: 33 Temperature: 1.350000 Total energy: -222.861038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.861038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.861038 (E_RNA) where: Base-Base interactions energy: -78.230 where: short stacking energy: -60.393 Base-Backbone interact. energy: -0.634 local terms energy: -143.997032 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -739.472030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.472030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.472030 (E_RNA) where: Base-Base interactions energy: -500.698 where: short stacking energy: -228.314 Base-Backbone interact. energy: -0.811 local terms energy: -237.963318 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -34.487 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -694.118617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.118617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.118617 (E_RNA) where: Base-Base interactions energy: -474.471 where: short stacking energy: -201.692 Base-Backbone interact. energy: -0.512 local terms energy: -219.135885 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -56.833 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: 34 Temperature: 1.000000 Total energy: -589.690194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.690194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.690194 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -176.847 Base-Backbone interact. energy: -1.064 local terms energy: -199.416630 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -24.685 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: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -598.719596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.719596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.719596 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -190.958 Base-Backbone interact. energy: -1.172 local terms energy: -200.274882 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -33.112 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -531.041226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.041226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.041226 (E_RNA) where: Base-Base interactions energy: -329.540 where: short stacking energy: -179.385 Base-Backbone interact. energy: 0.103 local terms energy: -201.604349 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -41.746 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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -532.480025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.480025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.480025 (E_RNA) where: Base-Base interactions energy: -346.412 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.235 local terms energy: -185.833097 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -414.650592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.650592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.650592 (E_RNA) where: Base-Base interactions energy: -247.482 where: short stacking energy: -107.728 Base-Backbone interact. energy: 0.563 local terms energy: -167.731813 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -25.249 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: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -389.013174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.013174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.013174 (E_RNA) where: Base-Base interactions energy: -233.297 where: short stacking energy: -112.017 Base-Backbone interact. energy: 0.219 local terms energy: -155.935275 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -246.978103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.978103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.978103 (E_RNA) where: Base-Base interactions energy: -132.141 where: short stacking energy: -78.377 Base-Backbone interact. energy: -0.935 local terms energy: -113.902552 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: 5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -217.721042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.721042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.721042 (E_RNA) where: Base-Base interactions energy: -90.290 where: short stacking energy: -65.503 Base-Backbone interact. energy: -1.072 local terms energy: -126.358896 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: 4.090 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: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -745.692362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.692362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.692362 (E_RNA) where: Base-Base interactions energy: -509.954 where: short stacking energy: -223.250 Base-Backbone interact. energy: -0.375 local terms energy: -235.362998 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -65.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -702.326803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.326803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.326803 (E_RNA) where: Base-Base interactions energy: -473.363 where: short stacking energy: -205.868 Base-Backbone interact. energy: -0.352 local terms energy: -228.611440 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -599.302448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.302448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.302448 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -190.161 Base-Backbone interact. energy: -1.018 local terms energy: -212.601591 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -616.925804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.925804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.925804 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -191.171 Base-Backbone interact. energy: -1.825 local terms energy: -214.548314 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -532.459283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.459283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.459283 (E_RNA) where: Base-Base interactions energy: -328.593 where: short stacking energy: -163.854 Base-Backbone interact. energy: 0.937 local terms energy: -204.803260 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -527.655710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.655710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.655710 (E_RNA) where: Base-Base interactions energy: -349.505 where: short stacking energy: -164.358 Base-Backbone interact. energy: 0.994 local terms energy: -179.145312 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -33.561 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: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -420.787533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.787533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.787533 (E_RNA) where: Base-Base interactions energy: -252.506 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.624 local terms energy: -167.657086 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -413.513565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.513565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.513565 (E_RNA) where: Base-Base interactions energy: -246.754 where: short stacking energy: -136.145 Base-Backbone interact. energy: -0.476 local terms energy: -166.283837 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -33.570 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: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -272.001616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.001616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.001616 (E_RNA) where: Base-Base interactions energy: -121.187 where: short stacking energy: -75.721 Base-Backbone interact. energy: 2.944 local terms energy: -153.758186 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -200.425287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.425287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.425287 (E_RNA) where: Base-Base interactions energy: -75.006 where: short stacking energy: -68.225 Base-Backbone interact. energy: 1.798 local terms energy: -127.217330 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -1.896 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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -747.836026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.836026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.836026 (E_RNA) where: Base-Base interactions energy: -516.427 where: short stacking energy: -226.154 Base-Backbone interact. energy: -0.631 local terms energy: -230.778055 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -62.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -711.010024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.010024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.010024 (E_RNA) where: Base-Base interactions energy: -491.964 where: short stacking energy: -206.110 Base-Backbone interact. energy: -0.383 local terms energy: -218.662968 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -609.443906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.443906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.443906 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -179.422 Base-Backbone interact. energy: -1.015 local terms energy: -215.272610 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -630.961986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.961986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.961986 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -188.981 Base-Backbone interact. energy: -0.995 local terms energy: -218.702085 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -53.311 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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -570.369929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369929 (E_RNA) where: Base-Base interactions energy: -385.170 where: short stacking energy: -156.339 Base-Backbone interact. energy: -1.412 local terms energy: -183.787140 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -35.622 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: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -525.304550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.304550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.304550 (E_RNA) where: Base-Base interactions energy: -352.324 where: short stacking energy: -171.092 Base-Backbone interact. energy: 1.669 local terms energy: -174.649472 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -26.513 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: 36 Temperature: 1.200000 Total energy: -455.075229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.075229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.075229 (E_RNA) where: Base-Base interactions energy: -265.743 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.640 local terms energy: -188.692636 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -32.805 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: 36 Temperature: 1.250000 Total energy: -384.384623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.384623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.384623 (E_RNA) where: Base-Base interactions energy: -226.730 where: short stacking energy: -111.373 Base-Backbone interact. energy: 0.155 local terms energy: -157.809767 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -22.159 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: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -215.871415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.871415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.871415 (E_RNA) where: Base-Base interactions energy: -89.280 where: short stacking energy: -81.637 Base-Backbone interact. energy: -0.873 local terms energy: -125.718173 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: 0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -194.281138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.281138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.281138 (E_RNA) where: Base-Base interactions energy: -77.122 where: short stacking energy: -67.540 Base-Backbone interact. energy: -0.212 local terms energy: -116.947268 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: 2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -751.566185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.566185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.566185 (E_RNA) where: Base-Base interactions energy: -519.444 where: short stacking energy: -219.594 Base-Backbone interact. energy: 0.916 local terms energy: -233.038905 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -691.565677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.565677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.565677 (E_RNA) where: Base-Base interactions energy: -464.457 where: short stacking energy: -194.564 Base-Backbone interact. energy: -0.003 local terms energy: -227.106324 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -60.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -608.830890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.830890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.830890 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -169.728 Base-Backbone interact. energy: -2.952 local terms energy: -218.628148 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -623.058203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.058203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.058203 (E_RNA) where: Base-Base interactions energy: -400.865 where: short stacking energy: -176.051 Base-Backbone interact. energy: 0.402 local terms energy: -222.594631 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -548.122340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.122340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.122340 (E_RNA) where: Base-Base interactions energy: -353.652 where: short stacking energy: -162.432 Base-Backbone interact. energy: 0.005 local terms energy: -194.475113 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -471.105773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.105773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.105773 (E_RNA) where: Base-Base interactions energy: -285.249 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.756 local terms energy: -185.101208 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -28.888 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: 37 Temperature: 1.200000 Total energy: -464.030520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.030520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.030520 (E_RNA) where: Base-Base interactions energy: -278.989 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.796 local terms energy: -184.245510 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -18.742 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -388.947902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.947902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.947902 (E_RNA) where: Base-Base interactions energy: -221.073 where: short stacking energy: -107.811 Base-Backbone interact. energy: 0.288 local terms energy: -168.162492 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -21.669 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: 37 Temperature: 1.300000 Total energy: -240.186494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.186494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.186494 (E_RNA) where: Base-Base interactions energy: -101.592 where: short stacking energy: -87.740 Base-Backbone interact. energy: -0.091 local terms energy: -138.504204 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -217.176556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.176556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.176556 (E_RNA) where: Base-Base interactions energy: -77.731 where: short stacking energy: -67.030 Base-Backbone interact. energy: -0.674 local terms energy: -138.771303 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -755.478097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.478097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.478097 (E_RNA) where: Base-Base interactions energy: -520.977 where: short stacking energy: -229.222 Base-Backbone interact. energy: 2.287 local terms energy: -236.788186 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -61.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -698.068671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.068671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.068671 (E_RNA) where: Base-Base interactions energy: -473.192 where: short stacking energy: -214.519 Base-Backbone interact. energy: -1.044 local terms energy: -223.832900 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -56.178 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: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -656.009263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.009263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.009263 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -200.866 Base-Backbone interact. energy: -0.612 local terms energy: -233.281275 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -62.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -631.603795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.603795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.603795 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -190.600 Base-Backbone interact. energy: -1.527 local terms energy: -204.530870 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -552.961294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.961294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.961294 (E_RNA) where: Base-Base interactions energy: -376.460 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.389 local terms energy: -176.112328 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -513.801757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.801757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.801757 (E_RNA) where: Base-Base interactions energy: -319.382 where: short stacking energy: -175.001 Base-Backbone interact. energy: -1.179 local terms energy: -193.240798 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -471.480747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.480747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.480747 (E_RNA) where: Base-Base interactions energy: -303.694 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.521 local terms energy: -167.265995 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -33.313 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: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -291.996619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.996619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.996619 (E_RNA) where: Base-Base interactions energy: -145.068 where: short stacking energy: -84.015 Base-Backbone interact. energy: -0.306 local terms energy: -146.622822 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -213.507743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.507743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.507743 (E_RNA) where: Base-Base interactions energy: -88.426 where: short stacking energy: -67.177 Base-Backbone interact. energy: -1.441 local terms energy: -123.640843 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: 7.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -205.083586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.083586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.083586 (E_RNA) where: Base-Base interactions energy: -79.913 where: short stacking energy: -54.083 Base-Backbone interact. energy: 0.518 local terms energy: -125.687829 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: 10.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -751.469394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.469394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.469394 (E_RNA) where: Base-Base interactions energy: -514.469 where: short stacking energy: -226.817 Base-Backbone interact. energy: -0.964 local terms energy: -236.036570 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -60.904 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -695.452140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.452140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.452140 (E_RNA) where: Base-Base interactions energy: -467.263 where: short stacking energy: -194.043 Base-Backbone interact. energy: -1.074 local terms energy: -227.115675 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -57.869 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: 39 Temperature: 1.000000 Total energy: -635.527053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.527053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.527053 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -203.787 Base-Backbone interact. energy: 0.021 local terms energy: -203.451503 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -626.525956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.525956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.525956 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -196.279 Base-Backbone interact. energy: -1.801 local terms energy: -211.796012 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -47.102 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: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -543.412337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.412337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.412337 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -144.960 Base-Backbone interact. energy: -3.288 local terms energy: -173.491246 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -543.626452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.626452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.626452 (E_RNA) where: Base-Base interactions energy: -359.523 where: short stacking energy: -179.764 Base-Backbone interact. energy: 0.143 local terms energy: -184.246495 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -494.893334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.893334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.893334 (E_RNA) where: Base-Base interactions energy: -320.560 where: short stacking energy: -158.372 Base-Backbone interact. energy: -1.175 local terms energy: -173.159186 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -311.903477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.903477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.903477 (E_RNA) where: Base-Base interactions energy: -141.171 where: short stacking energy: -108.293 Base-Backbone interact. energy: -1.474 local terms energy: -169.257863 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -230.076452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.076452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.076452 (E_RNA) where: Base-Base interactions energy: -100.698 where: short stacking energy: -80.635 Base-Backbone interact. energy: -0.011 local terms energy: -129.367847 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -227.977145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.977145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.977145 (E_RNA) where: Base-Base interactions energy: -84.393 where: short stacking energy: -63.041 Base-Backbone interact. energy: -0.430 local terms energy: -143.154001 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -758.149408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.149408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.149408 (E_RNA) where: Base-Base interactions energy: -515.898 where: short stacking energy: -228.019 Base-Backbone interact. energy: -0.438 local terms energy: -241.813054 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -686.004319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.004319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.004319 (E_RNA) where: Base-Base interactions energy: -461.081 where: short stacking energy: -198.518 Base-Backbone interact. energy: -1.038 local terms energy: -223.884585 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -55.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -660.863570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.863570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.863570 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -191.606 Base-Backbone interact. energy: -1.834 local terms energy: -218.412294 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -614.667901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.667901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.667901 (E_RNA) where: Base-Base interactions energy: -378.495 where: short stacking energy: -182.534 Base-Backbone interact. energy: -0.264 local terms energy: -235.909414 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -531.613403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.613403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.613403 (E_RNA) where: Base-Base interactions energy: -344.450 where: short stacking energy: -154.133 Base-Backbone interact. energy: -0.691 local terms energy: -186.472889 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -44.258 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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -504.823131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.823131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823131 (E_RNA) where: Base-Base interactions energy: -332.567 where: short stacking energy: -139.728 Base-Backbone interact. energy: 0.486 local terms energy: -172.741922 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -498.597667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.597667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.597667 (E_RNA) where: Base-Base interactions energy: -313.677 where: short stacking energy: -151.642 Base-Backbone interact. energy: -1.228 local terms energy: -183.691924 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -290.091033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.091033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.091033 (E_RNA) where: Base-Base interactions energy: -135.476 where: short stacking energy: -90.362 Base-Backbone interact. energy: -0.422 local terms energy: -154.192989 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -210.403990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.403990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.403990 (E_RNA) where: Base-Base interactions energy: -80.873 where: short stacking energy: -73.905 Base-Backbone interact. energy: 3.596 local terms energy: -133.126885 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: 6.920 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: 40 Temperature: 1.350000 Total energy: -219.356388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.356388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.356388 (E_RNA) where: Base-Base interactions energy: -84.374 where: short stacking energy: -75.197 Base-Backbone interact. energy: -1.145 local terms energy: -133.837114 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: 5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -744.493680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.493680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.493680 (E_RNA) where: Base-Base interactions energy: -519.299 where: short stacking energy: -228.978 Base-Backbone interact. energy: -0.799 local terms energy: -224.395764 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -64.818 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: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -694.914427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.914427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.914427 (E_RNA) where: Base-Base interactions energy: -472.207 where: short stacking energy: -200.769 Base-Backbone interact. energy: -0.602 local terms energy: -222.105724 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -48.568 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: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -642.365348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.365348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.365348 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -185.677 Base-Backbone interact. energy: -2.840 local terms energy: -212.841637 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -31.303 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: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -620.764656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.764656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.764656 (E_RNA) where: Base-Base interactions energy: -397.174 where: short stacking energy: -187.113 Base-Backbone interact. energy: -0.578 local terms energy: -223.012934 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -56.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -564.932093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.932093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.932093 (E_RNA) where: Base-Base interactions energy: -362.569 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.564 local terms energy: -201.799243 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -46.538 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: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -531.548183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.548183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.548183 (E_RNA) where: Base-Base interactions energy: -351.287 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.980 local terms energy: -179.281398 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -429.182086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.182086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.182086 (E_RNA) where: Base-Base interactions energy: -272.741 where: short stacking energy: -105.801 Base-Backbone interact. energy: 0.138 local terms energy: -156.578269 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -20.464 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: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -244.292574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.292574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.292574 (E_RNA) where: Base-Base interactions energy: -111.436 where: short stacking energy: -94.550 Base-Backbone interact. energy: -0.642 local terms energy: -132.214752 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -225.096090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.096090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.096090 (E_RNA) where: Base-Base interactions energy: -89.312 where: short stacking energy: -61.463 Base-Backbone interact. energy: -1.706 local terms energy: -134.078089 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: 5.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -205.158257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.158257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.158257 (E_RNA) where: Base-Base interactions energy: -78.161 where: short stacking energy: -58.173 Base-Backbone interact. energy: 0.154 local terms energy: -127.151236 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: 1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -757.686342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.686342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.686342 (E_RNA) where: Base-Base interactions energy: -524.507 where: short stacking energy: -218.258 Base-Backbone interact. energy: -1.231 local terms energy: -231.948369 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -51.883 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: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -694.276997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.276997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.276997 (E_RNA) where: Base-Base interactions energy: -467.818 where: short stacking energy: -206.636 Base-Backbone interact. energy: -1.834 local terms energy: -224.624735 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -56.459 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: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -653.504745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.504745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.504745 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -190.511 Base-Backbone interact. energy: -1.353 local terms energy: -210.002170 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -627.952291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.952291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.952291 (E_RNA) where: Base-Base interactions energy: -408.550 where: short stacking energy: -213.377 Base-Backbone interact. energy: -1.376 local terms energy: -218.025909 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -548.395238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.395238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.395238 (E_RNA) where: Base-Base interactions energy: -357.943 where: short stacking energy: -161.957 Base-Backbone interact. energy: -1.375 local terms energy: -189.076855 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -40.787 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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -545.185259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.185259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.185259 (E_RNA) where: Base-Base interactions energy: -353.945 where: short stacking energy: -170.767 Base-Backbone interact. energy: 2.490 local terms energy: -193.729520 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -41.471 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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -423.317027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.317027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.317027 (E_RNA) where: Base-Base interactions energy: -265.204 where: short stacking energy: -112.158 Base-Backbone interact. energy: -2.622 local terms energy: -155.491008 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -299.403274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.403274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.403274 (E_RNA) where: Base-Base interactions energy: -153.647 where: short stacking energy: -85.862 Base-Backbone interact. energy: -0.844 local terms energy: -144.912377 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -3.053 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: 42 Temperature: 1.300000 Total energy: -224.480038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.480038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.480038 (E_RNA) where: Base-Base interactions energy: -92.891 where: short stacking energy: -81.825 Base-Backbone interact. energy: -0.262 local terms energy: -131.326827 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -16.018 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: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -207.105627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.105627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.105627 (E_RNA) where: Base-Base interactions energy: -65.675 where: short stacking energy: -48.481 Base-Backbone interact. energy: -0.511 local terms energy: -140.920122 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: 8.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -745.415359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.415359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.415359 (E_RNA) where: Base-Base interactions energy: -509.918 where: short stacking energy: -211.159 Base-Backbone interact. energy: -0.424 local terms energy: -235.074096 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -675.018641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.018641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.018641 (E_RNA) where: Base-Base interactions energy: -476.545 where: short stacking energy: -202.299 Base-Backbone interact. energy: -0.480 local terms energy: -197.993122 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -691.623167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.623167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.623167 (E_RNA) where: Base-Base interactions energy: -459.357 where: short stacking energy: -189.598 Base-Backbone interact. energy: -1.498 local terms energy: -230.768137 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -621.290037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.290037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.290037 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -187.580 Base-Backbone interact. energy: -0.115 local terms energy: -227.209433 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -576.736695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.736695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.736695 (E_RNA) where: Base-Base interactions energy: -381.827 where: short stacking energy: -168.178 Base-Backbone interact. energy: -1.315 local terms energy: -193.594665 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -520.213286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.213286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.213286 (E_RNA) where: Base-Base interactions energy: -341.197 where: short stacking energy: -163.826 Base-Backbone interact. energy: 0.503 local terms energy: -179.518751 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -441.576529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.576529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.576529 (E_RNA) where: Base-Base interactions energy: -276.101 where: short stacking energy: -114.965 Base-Backbone interact. energy: 1.312 local terms energy: -166.787335 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -232.108469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.108469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.108469 (E_RNA) where: Base-Base interactions energy: -87.704 where: short stacking energy: -80.676 Base-Backbone interact. energy: 9.917 local terms energy: -154.321748 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -9.231 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: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -274.659440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.659440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.659440 (E_RNA) where: Base-Base interactions energy: -144.817 where: short stacking energy: -65.837 Base-Backbone interact. energy: 2.225 local terms energy: -132.066468 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: 3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -208.701360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.701360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.701360 (E_RNA) where: Base-Base interactions energy: -90.572 where: short stacking energy: -82.598 Base-Backbone interact. energy: 4.330 local terms energy: -122.459932 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -3.294 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -738.442250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.442250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.442250 (E_RNA) where: Base-Base interactions energy: -499.777 where: short stacking energy: -209.108 Base-Backbone interact. energy: -1.569 local terms energy: -237.096448 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -53.677 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: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -659.304721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.304721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.304721 (E_RNA) where: Base-Base interactions energy: -456.814 where: short stacking energy: -180.569 Base-Backbone interact. energy: -1.818 local terms energy: -200.673161 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -660.823443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.823443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.823443 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -202.433 Base-Backbone interact. energy: -0.838 local terms energy: -232.700775 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -650.259572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.259572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.259572 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -212.856 Base-Backbone interact. energy: -0.287 local terms energy: -221.832846 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -60.756 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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -530.792227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.792227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.792227 (E_RNA) where: Base-Base interactions energy: -340.813 where: short stacking energy: -161.340 Base-Backbone interact. energy: 1.877 local terms energy: -191.856731 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -589.811979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.811979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.811979 (E_RNA) where: Base-Base interactions energy: -380.059 where: short stacking energy: -173.679 Base-Backbone interact. energy: -3.487 local terms energy: -206.265805 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -44.781 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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -389.888504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.888504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.888504 (E_RNA) where: Base-Base interactions energy: -220.976 where: short stacking energy: -94.796 Base-Backbone interact. energy: -1.293 local terms energy: -167.618999 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -251.863183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.863183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.863183 (E_RNA) where: Base-Base interactions energy: -128.373 where: short stacking energy: -81.331 Base-Backbone interact. energy: 4.417 local terms energy: -127.907540 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: 7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -222.872606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.872606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.872606 (E_RNA) where: Base-Base interactions energy: -99.070 where: short stacking energy: -83.676 Base-Backbone interact. energy: -0.894 local terms energy: -122.908318 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -205.826061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.826061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.826061 (E_RNA) where: Base-Base interactions energy: -80.834 where: short stacking energy: -71.956 Base-Backbone interact. energy: -2.582 local terms energy: -122.409134 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -9.353 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: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -745.770163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.770163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.770163 (E_RNA) where: Base-Base interactions energy: -509.316 where: short stacking energy: -203.692 Base-Backbone interact. energy: 1.172 local terms energy: -237.625912 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -673.219350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.219350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.219350 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -204.996 Base-Backbone interact. energy: 3.556 local terms energy: -232.239777 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -54.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -650.577771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.577771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.577771 (E_RNA) where: Base-Base interactions energy: -441.204 where: short stacking energy: -178.488 Base-Backbone interact. energy: -1.628 local terms energy: -207.745561 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -651.094266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.094266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.094266 (E_RNA) where: Base-Base interactions energy: -428.142 where: short stacking energy: -214.262 Base-Backbone interact. energy: -1.440 local terms energy: -221.512526 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -63.683 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -580.868074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.868074 (E_RNA) where: Base-Base interactions energy: -354.403 where: short stacking energy: -173.290 Base-Backbone interact. energy: 2.949 local terms energy: -229.414486 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -42.588 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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -576.312025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.312025 (E_RNA) where: Base-Base interactions energy: -364.645 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.261 local terms energy: -211.406197 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -419.702554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.702554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.702554 (E_RNA) where: Base-Base interactions energy: -246.501 where: short stacking energy: -112.091 Base-Backbone interact. energy: -1.959 local terms energy: -171.242628 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -280.410209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.410209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.410209 (E_RNA) where: Base-Base interactions energy: -162.094 where: short stacking energy: -103.951 Base-Backbone interact. energy: -0.769 local terms energy: -117.547203 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -231.384464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.384464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.384464 (E_RNA) where: Base-Base interactions energy: -92.175 where: short stacking energy: -62.848 Base-Backbone interact. energy: -0.778 local terms energy: -138.431512 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: 0.100 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: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -185.345018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.345018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.345018 (E_RNA) where: Base-Base interactions energy: -66.453 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.378 local terms energy: -118.514001 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: 4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -749.183636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.183636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.183636 (E_RNA) where: Base-Base interactions energy: -514.189 where: short stacking energy: -213.224 Base-Backbone interact. energy: 1.672 local terms energy: -236.667312 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -60.365 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -686.811383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.811383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.811383 (E_RNA) where: Base-Base interactions energy: -446.805 where: short stacking energy: -205.714 Base-Backbone interact. energy: -0.375 local terms energy: -239.631863 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -57.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -652.856978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.856978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.856978 (E_RNA) where: Base-Base interactions energy: -442.328 where: short stacking energy: -181.042 Base-Backbone interact. energy: -1.498 local terms energy: -209.030900 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -37.587 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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -656.517910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.517910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.517910 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -207.940 Base-Backbone interact. energy: -0.433 local terms energy: -221.400405 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -55.161 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: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -538.968594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.968594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.968594 (E_RNA) where: Base-Base interactions energy: -353.673 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.383 local terms energy: -184.911884 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -36.310 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -546.666222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.666222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.666222 (E_RNA) where: Base-Base interactions energy: -345.768 where: short stacking energy: -174.807 Base-Backbone interact. energy: -0.925 local terms energy: -199.972539 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -426.683760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.683760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.683760 (E_RNA) where: Base-Base interactions energy: -249.693 where: short stacking energy: -118.512 Base-Backbone interact. energy: 2.087 local terms energy: -179.077574 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -277.539911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.539911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.539911 (E_RNA) where: Base-Base interactions energy: -131.956 where: short stacking energy: -90.491 Base-Backbone interact. energy: 0.850 local terms energy: -146.433143 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -228.311658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.311658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.311658 (E_RNA) where: Base-Base interactions energy: -76.985 where: short stacking energy: -52.179 Base-Backbone interact. energy: -1.754 local terms energy: -149.572136 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -192.251179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.251179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.251179 (E_RNA) where: Base-Base interactions energy: -79.064 where: short stacking energy: -56.583 Base-Backbone interact. energy: 6.182 local terms energy: -119.369368 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: 4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -760.414997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.414997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.414997 (E_RNA) where: Base-Base interactions energy: -522.770 where: short stacking energy: -212.321 Base-Backbone interact. energy: -2.577 local terms energy: -235.068633 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -33.837 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -720.755352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.755352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.755352 (E_RNA) where: Base-Base interactions energy: -482.580 where: short stacking energy: -217.142 Base-Backbone interact. energy: -0.877 local terms energy: -237.298128 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -65.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -634.989784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.989784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.989784 (E_RNA) where: Base-Base interactions energy: -435.940 where: short stacking energy: -177.263 Base-Backbone interact. energy: -3.969 local terms energy: -195.081403 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -35.511 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -673.630313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.630313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.630313 (E_RNA) where: Base-Base interactions energy: -460.644 where: short stacking energy: -205.183 Base-Backbone interact. energy: -2.378 local terms energy: -210.608131 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -57.923 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: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -556.757436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.757436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.757436 (E_RNA) where: Base-Base interactions energy: -356.156 where: short stacking energy: -161.537 Base-Backbone interact. energy: -1.571 local terms energy: -199.031204 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -546.636949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.636949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.636949 (E_RNA) where: Base-Base interactions energy: -333.465 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.800 local terms energy: -212.372446 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -393.039772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.039772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.039772 (E_RNA) where: Base-Base interactions energy: -234.371 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.647 local terms energy: -158.021504 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -309.476551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.476551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.476551 (E_RNA) where: Base-Base interactions energy: -158.228 where: short stacking energy: -81.648 Base-Backbone interact. energy: -1.139 local terms energy: -150.109212 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -223.676450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.676450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.676450 (E_RNA) where: Base-Base interactions energy: -83.671 where: short stacking energy: -69.427 Base-Backbone interact. energy: 2.142 local terms energy: -142.146966 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -8.027 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: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -221.122785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.122785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.122785 (E_RNA) where: Base-Base interactions energy: -84.659 where: short stacking energy: -71.718 Base-Backbone interact. energy: -0.263 local terms energy: -136.200508 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: 1.470 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: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -728.365946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.365946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.365946 (E_RNA) where: Base-Base interactions energy: -481.687 where: short stacking energy: -212.720 Base-Backbone interact. energy: -0.817 local terms energy: -245.862001 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -69.060 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: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -707.845645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.845645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.845645 (E_RNA) where: Base-Base interactions energy: -497.690 where: short stacking energy: -201.027 Base-Backbone interact. energy: -0.674 local terms energy: -209.481736 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -54.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -684.404355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.404355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.404355 (E_RNA) where: Base-Base interactions energy: -444.232 where: short stacking energy: -209.409 Base-Backbone interact. energy: -1.617 local terms energy: -238.554748 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -641.636141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.636141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.636141 (E_RNA) where: Base-Base interactions energy: -442.477 where: short stacking energy: -174.674 Base-Backbone interact. energy: -2.478 local terms energy: -196.681504 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -564.795877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.795877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.795877 (E_RNA) where: Base-Base interactions energy: -350.233 where: short stacking energy: -178.075 Base-Backbone interact. energy: -1.530 local terms energy: -213.032849 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -45.502 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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -522.828650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.828650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.828650 (E_RNA) where: Base-Base interactions energy: -350.102 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.586 local terms energy: -172.140868 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -31.143 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: 48 Temperature: 1.200000 Total energy: -385.490215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.490215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.490215 (E_RNA) where: Base-Base interactions energy: -230.864 where: short stacking energy: -106.378 Base-Backbone interact. energy: -0.801 local terms energy: -153.824956 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -309.951274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.951274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.951274 (E_RNA) where: Base-Base interactions energy: -160.806 where: short stacking energy: -99.332 Base-Backbone interact. energy: -0.350 local terms energy: -148.794484 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -225.973065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.973065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.973065 (E_RNA) where: Base-Base interactions energy: -85.935 where: short stacking energy: -67.670 Base-Backbone interact. energy: -1.728 local terms energy: -138.309916 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -3.805 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: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -214.421908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.421908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.421908 (E_RNA) where: Base-Base interactions energy: -87.253 where: short stacking energy: -71.856 Base-Backbone interact. energy: 0.396 local terms energy: -127.564348 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: 3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -735.494860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.494860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.494860 (E_RNA) where: Base-Base interactions energy: -483.013 where: short stacking energy: -214.195 Base-Backbone interact. energy: 0.594 local terms energy: -253.075789 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -67.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -680.841415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.841415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.841415 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -199.409 Base-Backbone interact. energy: -0.489 local terms energy: -238.580927 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -56.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -711.910771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.910771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.910771 (E_RNA) where: Base-Base interactions energy: -498.529 where: short stacking energy: -196.293 Base-Backbone interact. energy: -1.251 local terms energy: -212.131126 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -627.021846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.021846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.021846 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -167.788 Base-Backbone interact. energy: 3.583 local terms energy: -201.192536 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -43.502 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: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -536.534775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.534775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.534775 (E_RNA) where: Base-Base interactions energy: -357.084 where: short stacking energy: -152.778 Base-Backbone interact. energy: -1.014 local terms energy: -178.437207 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -542.448104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.448104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.448104 (E_RNA) where: Base-Base interactions energy: -345.962 where: short stacking energy: -139.758 Base-Backbone interact. energy: -3.420 local terms energy: -193.066377 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -396.710298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.710298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.710298 (E_RNA) where: Base-Base interactions energy: -220.370 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.793 local terms energy: -175.547481 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -359.533110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.533110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.533110 (E_RNA) where: Base-Base interactions energy: -199.599 where: short stacking energy: -117.477 Base-Backbone interact. energy: -0.234 local terms energy: -159.699989 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -20.183 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: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -228.449985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.449985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.449985 (E_RNA) where: Base-Base interactions energy: -87.823 where: short stacking energy: -70.575 Base-Backbone interact. energy: -0.743 local terms energy: -139.884197 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -205.962735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.962735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.962735 (E_RNA) where: Base-Base interactions energy: -79.225 where: short stacking energy: -71.454 Base-Backbone interact. energy: 2.719 local terms energy: -129.456804 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: 2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -736.425963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.425963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.425963 (E_RNA) where: Base-Base interactions energy: -495.909 where: short stacking energy: -238.675 Base-Backbone interact. energy: -0.131 local terms energy: -240.385475 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -68.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -723.176905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.176905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.176905 (E_RNA) where: Base-Base interactions energy: -481.788 where: short stacking energy: -216.357 Base-Backbone interact. energy: -0.162 local terms energy: -241.227533 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -31.024 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: 50 Temperature: 1.000000 Total energy: -652.135295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.135295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.135295 (E_RNA) where: Base-Base interactions energy: -447.825 where: short stacking energy: -198.145 Base-Backbone interact. energy: 0.979 local terms energy: -205.288888 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -52.231 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -618.239872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.239872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.239872 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.599 local terms energy: -197.649732 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -36.910 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: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -602.015656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015656 (E_RNA) where: Base-Base interactions energy: -394.073 where: short stacking energy: -183.864 Base-Backbone interact. energy: -0.230 local terms energy: -207.712530 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -478.446619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.446619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.446619 (E_RNA) where: Base-Base interactions energy: -298.368 where: short stacking energy: -150.108 Base-Backbone interact. energy: 0.695 local terms energy: -180.773711 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -362.438224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.438224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.438224 (E_RNA) where: Base-Base interactions energy: -195.900 where: short stacking energy: -111.756 Base-Backbone interact. energy: -0.887 local terms energy: -165.651051 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -267.306143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.306143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.306143 (E_RNA) where: Base-Base interactions energy: -128.959 where: short stacking energy: -82.362 Base-Backbone interact. energy: 0.573 local terms energy: -138.919776 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -210.383663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.383663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.383663 (E_RNA) where: Base-Base interactions energy: -79.372 where: short stacking energy: -67.910 Base-Backbone interact. energy: 0.500 local terms energy: -131.511434 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: 3.232 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: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -202.311406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.311406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.311406 (E_RNA) where: Base-Base interactions energy: -88.540 where: short stacking energy: -56.043 Base-Backbone interact. energy: 0.670 local terms energy: -114.440782 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: 2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -742.267404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.267404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.267404 (E_RNA) where: Base-Base interactions energy: -498.023 where: short stacking energy: -231.641 Base-Backbone interact. energy: -0.320 local terms energy: -243.924108 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -70.881 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: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -708.573022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.573022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.573022 (E_RNA) where: Base-Base interactions energy: -463.387 where: short stacking energy: -215.391 Base-Backbone interact. energy: -1.115 local terms energy: -244.071059 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -67.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -675.071591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.071591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.071591 (E_RNA) where: Base-Base interactions energy: -465.984 where: short stacking energy: -180.938 Base-Backbone interact. energy: -1.123 local terms energy: -207.965026 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -621.020698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.020698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.020698 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -182.836 Base-Backbone interact. energy: -2.295 local terms energy: -203.072936 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -51.785 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: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -591.458931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.458931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.458931 (E_RNA) where: Base-Base interactions energy: -403.762 where: short stacking energy: -166.586 Base-Backbone interact. energy: -1.824 local terms energy: -185.872892 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -464.847062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.847062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.847062 (E_RNA) where: Base-Base interactions energy: -296.444 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.322 local terms energy: -168.081031 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -355.859766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.859766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.859766 (E_RNA) where: Base-Base interactions energy: -196.905 where: short stacking energy: -125.638 Base-Backbone interact. energy: -0.548 local terms energy: -158.407343 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -27.074 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: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -244.468090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.468090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.468090 (E_RNA) where: Base-Base interactions energy: -106.829 where: short stacking energy: -99.520 Base-Backbone interact. energy: 3.037 local terms energy: -140.676421 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -239.278106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.278106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.278106 (E_RNA) where: Base-Base interactions energy: -82.866 where: short stacking energy: -66.322 Base-Backbone interact. energy: 0.606 local terms energy: -157.018291 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -272.873469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.873469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.873469 (E_RNA) where: Base-Base interactions energy: -141.837 where: short stacking energy: -76.271 Base-Backbone interact. energy: -1.066 local terms energy: -129.970565 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -4.428 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: 52 Temperature: 0.900000 Total energy: -704.108817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.108817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.108817 (E_RNA) where: Base-Base interactions energy: -465.493 where: short stacking energy: -207.987 Base-Backbone interact. energy: -1.014 local terms energy: -237.601990 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -61.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -749.078692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.078692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.078692 (E_RNA) where: Base-Base interactions energy: -503.453 where: short stacking energy: -227.657 Base-Backbone interact. energy: -0.765 local terms energy: -244.860956 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -72.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -621.852767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.852767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.852767 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -182.136 Base-Backbone interact. energy: 5.623 local terms energy: -204.647391 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -35.512 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: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -608.242715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.242715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.242715 (E_RNA) where: Base-Base interactions energy: -391.807 where: short stacking energy: -183.189 Base-Backbone interact. energy: -0.691 local terms energy: -215.744732 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -580.995765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.995765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995765 (E_RNA) where: Base-Base interactions energy: -383.169 where: short stacking energy: -180.090 Base-Backbone interact. energy: -1.187 local terms energy: -196.639154 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -491.088923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.088923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.088923 (E_RNA) where: Base-Base interactions energy: -299.946 where: short stacking energy: -147.357 Base-Backbone interact. energy: 0.701 local terms energy: -191.844376 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -36.136 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -264.888105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.888105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.888105 (E_RNA) where: Base-Base interactions energy: -106.367 where: short stacking energy: -88.840 Base-Backbone interact. energy: -0.417 local terms energy: -158.104163 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -9.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -360.068805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.068805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.068805 (E_RNA) where: Base-Base interactions energy: -207.977 where: short stacking energy: -117.935 Base-Backbone interact. energy: -0.081 local terms energy: -152.011208 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -238.367243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.367243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.367243 (E_RNA) where: Base-Base interactions energy: -95.492 where: short stacking energy: -67.360 Base-Backbone interact. energy: 0.425 local terms energy: -143.300601 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: 8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -291.730627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.730627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.730627 (E_RNA) where: Base-Base interactions energy: -160.922 where: short stacking energy: -92.145 Base-Backbone interact. energy: 0.331 local terms energy: -131.139152 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -728.296669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.296669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.296669 (E_RNA) where: Base-Base interactions energy: -470.843 where: short stacking energy: -222.493 Base-Backbone interact. energy: -2.963 local terms energy: -254.490819 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -66.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -725.314264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.314264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.314264 (E_RNA) where: Base-Base interactions energy: -477.623 where: short stacking energy: -210.822 Base-Backbone interact. energy: -0.854 local terms energy: -246.837627 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -67.830 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: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -631.990894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.990894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.990894 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -177.685 Base-Backbone interact. energy: -1.237 local terms energy: -214.933053 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -48.543 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: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -628.023490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.023490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.023490 (E_RNA) where: Base-Base interactions energy: -400.679 where: short stacking energy: -190.007 Base-Backbone interact. energy: -0.383 local terms energy: -226.961986 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -537.990366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.990366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.990366 (E_RNA) where: Base-Base interactions energy: -344.197 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.057 local terms energy: -193.736097 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -449.812147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.812147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.812147 (E_RNA) where: Base-Base interactions energy: -274.604 where: short stacking energy: -125.964 Base-Backbone interact. energy: -0.746 local terms energy: -174.462038 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -268.683254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.683254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.683254 (E_RNA) where: Base-Base interactions energy: -108.113 where: short stacking energy: -95.683 Base-Backbone interact. energy: -0.561 local terms energy: -160.009634 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -10.138 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: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -344.145514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.145514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.145514 (E_RNA) where: Base-Base interactions energy: -189.712 where: short stacking energy: -106.240 Base-Backbone interact. energy: -0.321 local terms energy: -154.112347 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -7.596 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: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -251.126765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.126765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.126765 (E_RNA) where: Base-Base interactions energy: -118.999 where: short stacking energy: -86.173 Base-Backbone interact. energy: 1.858 local terms energy: -133.986087 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -252.784811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.784811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.784811 (E_RNA) where: Base-Base interactions energy: -121.398 where: short stacking energy: -59.148 Base-Backbone interact. energy: 0.932 local terms energy: -132.319538 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: 0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -746.123639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.123639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.123639 (E_RNA) where: Base-Base interactions energy: -503.415 where: short stacking energy: -219.288 Base-Backbone interact. energy: -0.052 local terms energy: -242.656028 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -36.381 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: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -705.637501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.637501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.637501 (E_RNA) where: Base-Base interactions energy: -470.927 where: short stacking energy: -228.555 Base-Backbone interact. energy: -0.295 local terms energy: -234.415936 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -65.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -644.999881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.999881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.999881 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -203.210 Base-Backbone interact. energy: 0.083 local terms energy: -207.234013 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -623.341501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.341501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.341501 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -179.931 Base-Backbone interact. energy: -0.962 local terms energy: -204.421259 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -52.217 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -527.902714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.902714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.902714 (E_RNA) where: Base-Base interactions energy: -334.018 where: short stacking energy: -145.997 Base-Backbone interact. energy: -1.446 local terms energy: -192.438448 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -37.312 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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -502.583896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.583896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.583896 (E_RNA) where: Base-Base interactions energy: -331.620 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.436 local terms energy: -170.528089 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -372.257354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.257354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.257354 (E_RNA) where: Base-Base interactions energy: -214.922 where: short stacking energy: -110.796 Base-Backbone interact. energy: 0.898 local terms energy: -158.233257 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -227.039152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.039152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.039152 (E_RNA) where: Base-Base interactions energy: -82.737 where: short stacking energy: -59.549 Base-Backbone interact. energy: -1.643 local terms energy: -142.658291 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: 3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -229.744318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.744318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.744318 (E_RNA) where: Base-Base interactions energy: -101.128 where: short stacking energy: -71.614 Base-Backbone interact. energy: 1.820 local terms energy: -130.436889 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -1.741 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: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -227.704478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.704478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.704478 (E_RNA) where: Base-Base interactions energy: -90.399 where: short stacking energy: -85.072 Base-Backbone interact. energy: -0.507 local terms energy: -136.798821 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -737.741103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.741103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.741103 (E_RNA) where: Base-Base interactions energy: -501.698 where: short stacking energy: -226.548 Base-Backbone interact. energy: -0.498 local terms energy: -235.544703 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -62.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -724.619251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.619251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.619251 (E_RNA) where: Base-Base interactions energy: -476.991 where: short stacking energy: -228.068 Base-Backbone interact. energy: -1.171 local terms energy: -246.457496 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -33.225 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: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -649.102426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.102426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.102426 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -191.413 Base-Backbone interact. energy: -0.928 local terms energy: -215.029439 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.213 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: 55 Temperature: 1.050000 Total energy: -612.806722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.806722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.806722 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.637 local terms energy: -208.913482 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -30.999 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -552.629714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.629714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.629714 (E_RNA) where: Base-Base interactions energy: -360.989 where: short stacking energy: -160.495 Base-Backbone interact. energy: 1.376 local terms energy: -193.016097 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -41.454 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: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -540.930530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.930530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930530 (E_RNA) where: Base-Base interactions energy: -351.980 where: short stacking energy: -169.848 Base-Backbone interact. energy: 2.869 local terms energy: -191.819104 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -373.773770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.773770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.773770 (E_RNA) where: Base-Base interactions energy: -230.762 where: short stacking energy: -107.447 Base-Backbone interact. energy: -1.176 local terms energy: -141.835504 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -12.818 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: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -261.177841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.177841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.177841 (E_RNA) where: Base-Base interactions energy: -110.356 where: short stacking energy: -75.556 Base-Backbone interact. energy: -0.829 local terms energy: -149.992312 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: 4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -228.184551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.184551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.184551 (E_RNA) where: Base-Base interactions energy: -87.092 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.598 local terms energy: -140.494623 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -194.993075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.993075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.993075 (E_RNA) where: Base-Base interactions energy: -72.885 where: short stacking energy: -65.947 Base-Backbone interact. energy: -0.450 local terms energy: -121.658468 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: 8.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -740.454689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.454689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.454689 (E_RNA) where: Base-Base interactions energy: -484.658 where: short stacking energy: -237.501 Base-Backbone interact. energy: 0.995 local terms energy: -256.791391 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -70.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -706.860654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.860654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.860654 (E_RNA) where: Base-Base interactions energy: -468.034 where: short stacking energy: -210.887 Base-Backbone interact. energy: -0.147 local terms energy: -238.679373 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -669.198335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.198335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.198335 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -209.702 Base-Backbone interact. energy: -0.630 local terms energy: -223.867771 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -590.268263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.268263 (E_RNA) where: Base-Base interactions energy: -387.711 where: short stacking energy: -156.718 Base-Backbone interact. energy: -2.817 local terms energy: -199.740704 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -607.967040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.967040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.967040 (E_RNA) where: Base-Base interactions energy: -394.197 where: short stacking energy: -181.233 Base-Backbone interact. energy: -0.862 local terms energy: -212.908317 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -518.186221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.186221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.186221 (E_RNA) where: Base-Base interactions energy: -350.685 where: short stacking energy: -159.889 Base-Backbone interact. energy: 0.341 local terms energy: -167.842778 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -384.080142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.080142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.080142 (E_RNA) where: Base-Base interactions energy: -226.509 where: short stacking energy: -126.582 Base-Backbone interact. energy: 0.380 local terms energy: -157.951546 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -284.015878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.015878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.015878 (E_RNA) where: Base-Base interactions energy: -116.904 where: short stacking energy: -73.970 Base-Backbone interact. energy: -0.930 local terms energy: -166.182152 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -274.952730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.952730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.952730 (E_RNA) where: Base-Base interactions energy: -135.117 where: short stacking energy: -90.549 Base-Backbone interact. energy: -0.260 local terms energy: -139.575984 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -3.035 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: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -203.762119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.762119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.762119 (E_RNA) where: Base-Base interactions energy: -77.008 where: short stacking energy: -60.659 Base-Backbone interact. energy: 2.027 local terms energy: -128.780868 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: 8.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -697.003879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.003879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.003879 (E_RNA) where: Base-Base interactions energy: -458.044 where: short stacking energy: -223.147 Base-Backbone interact. energy: -0.737 local terms energy: -238.222367 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -70.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -699.067355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.067355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.067355 (E_RNA) where: Base-Base interactions energy: -467.677 where: short stacking energy: -207.942 Base-Backbone interact. energy: -1.441 local terms energy: -229.949686 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -41.080 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: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -685.561446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.561446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.561446 (E_RNA) where: Base-Base interactions energy: -452.358 where: short stacking energy: -215.884 Base-Backbone interact. energy: -0.247 local terms energy: -232.956129 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -35.554 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: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -644.125135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.125135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.125135 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -173.330 Base-Backbone interact. energy: -1.126 local terms energy: -204.319905 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -578.010017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.010017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.010017 (E_RNA) where: Base-Base interactions energy: -371.162 where: short stacking energy: -177.238 Base-Backbone interact. energy: -0.807 local terms energy: -206.040735 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -528.347481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.347481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.347481 (E_RNA) where: Base-Base interactions energy: -352.700 where: short stacking energy: -152.162 Base-Backbone interact. energy: 1.193 local terms energy: -176.840817 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -28.238 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: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -397.876202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.876202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.876202 (E_RNA) where: Base-Base interactions energy: -231.134 where: short stacking energy: -138.374 Base-Backbone interact. energy: 0.997 local terms energy: -167.739244 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -265.231743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.231743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.231743 (E_RNA) where: Base-Base interactions energy: -131.551 where: short stacking energy: -78.639 Base-Backbone interact. energy: 0.590 local terms energy: -134.270014 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -263.594118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.594118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.594118 (E_RNA) where: Base-Base interactions energy: -132.477 where: short stacking energy: -77.773 Base-Backbone interact. energy: 0.021 local terms energy: -131.138598 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -192.125748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.125748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.125748 (E_RNA) where: Base-Base interactions energy: -82.860 where: short stacking energy: -69.283 Base-Backbone interact. energy: 1.240 local terms energy: -110.505372 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: 6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -711.318627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.318627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.318627 (E_RNA) where: Base-Base interactions energy: -481.793 where: short stacking energy: -204.317 Base-Backbone interact. energy: -0.147 local terms energy: -229.379432 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -59.179 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: 58 Temperature: 0.950000 Total energy: -704.978678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.978678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.978678 (E_RNA) where: Base-Base interactions energy: -463.496 where: short stacking energy: -239.230 Base-Backbone interact. energy: 0.036 local terms energy: -241.518062 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -72.097 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -706.683536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.683536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.683536 (E_RNA) where: Base-Base interactions energy: -473.947 where: short stacking energy: -209.933 Base-Backbone interact. energy: -0.740 local terms energy: -231.996646 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -684.952745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.952745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.952745 (E_RNA) where: Base-Base interactions energy: -482.003 where: short stacking energy: -207.349 Base-Backbone interact. energy: 1.400 local terms energy: -204.348954 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -56.042 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -561.771132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.771132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.771132 (E_RNA) where: Base-Base interactions energy: -359.918 where: short stacking energy: -178.031 Base-Backbone interact. energy: -0.964 local terms energy: -200.889035 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -527.287693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.287693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.287693 (E_RNA) where: Base-Base interactions energy: -343.819 where: short stacking energy: -140.260 Base-Backbone interact. energy: -0.918 local terms energy: -182.550837 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -373.393775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.393775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.393775 (E_RNA) where: Base-Base interactions energy: -217.280 where: short stacking energy: -122.540 Base-Backbone interact. energy: -1.321 local terms energy: -154.792849 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -23.954 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: 58 Temperature: 1.250000 Total energy: -230.792931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.792931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.792931 (E_RNA) where: Base-Base interactions energy: -111.649 where: short stacking energy: -77.719 Base-Backbone interact. energy: -3.105 local terms energy: -116.039527 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -257.153266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.153266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.153266 (E_RNA) where: Base-Base interactions energy: -115.248 where: short stacking energy: -76.100 Base-Backbone interact. energy: 0.242 local terms energy: -142.147494 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: 4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -197.172230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.172230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.172230 (E_RNA) where: Base-Base interactions energy: -80.648 where: short stacking energy: -46.080 Base-Backbone interact. energy: -1.528 local terms energy: -114.995765 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: 4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -742.030514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.030514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.030514 (E_RNA) where: Base-Base interactions energy: -502.107 where: short stacking energy: -216.840 Base-Backbone interact. energy: -1.909 local terms energy: -238.014561 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -67.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -720.582364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.582364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.582364 (E_RNA) where: Base-Base interactions energy: -488.714 where: short stacking energy: -204.626 Base-Backbone interact. energy: -0.843 local terms energy: -231.024847 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -62.229 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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -675.597389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.597389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.597389 (E_RNA) where: Base-Base interactions energy: -447.093 where: short stacking energy: -220.868 Base-Backbone interact. energy: -0.606 local terms energy: -227.898296 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -68.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -695.009830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.009830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.009830 (E_RNA) where: Base-Base interactions energy: -473.073 where: short stacking energy: -196.221 Base-Backbone interact. energy: -1.588 local terms energy: -220.348452 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -59.437 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: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -503.469941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.469941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.469941 (E_RNA) where: Base-Base interactions energy: -326.772 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.635 local terms energy: -176.063050 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -35.266 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: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -494.372812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.372812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.372812 (E_RNA) where: Base-Base interactions energy: -320.153 where: short stacking energy: -143.794 Base-Backbone interact. energy: -0.504 local terms energy: -173.716274 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -22.820 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: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -373.350866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.350866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.350866 (E_RNA) where: Base-Base interactions energy: -204.639 where: short stacking energy: -114.534 Base-Backbone interact. energy: 0.537 local terms energy: -169.248641 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -236.960931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.960931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.960931 (E_RNA) where: Base-Base interactions energy: -97.442 where: short stacking energy: -87.294 Base-Backbone interact. energy: 0.102 local terms energy: -139.621155 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -239.666972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.666972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.666972 (E_RNA) where: Base-Base interactions energy: -100.095 where: short stacking energy: -68.693 Base-Backbone interact. energy: 1.379 local terms energy: -140.950908 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: 4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -205.428530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.428530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.428530 (E_RNA) where: Base-Base interactions energy: -80.447 where: short stacking energy: -76.005 Base-Backbone interact. energy: -1.172 local terms energy: -123.809183 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: 1.054 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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -732.616525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.616525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.616525 (E_RNA) where: Base-Base interactions energy: -487.205 where: short stacking energy: -214.576 Base-Backbone interact. energy: -0.284 local terms energy: -245.128073 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -63.915 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -737.331915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.331915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.331915 (E_RNA) where: Base-Base interactions energy: -491.863 where: short stacking energy: -217.201 Base-Backbone interact. energy: 0.542 local terms energy: -246.010246 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -67.521 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -702.994569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.994569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.994569 (E_RNA) where: Base-Base interactions energy: -479.659 where: short stacking energy: -205.989 Base-Backbone interact. energy: -1.957 local terms energy: -221.378806 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -62.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -633.939925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.939925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.939925 (E_RNA) where: Base-Base interactions energy: -417.587 where: short stacking energy: -201.272 Base-Backbone interact. energy: -0.252 local terms energy: -216.101505 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -65.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -537.138090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.138090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.138090 (E_RNA) where: Base-Base interactions energy: -345.960 where: short stacking energy: -146.656 Base-Backbone interact. energy: -0.963 local terms energy: -190.214847 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -37.537 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: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -512.805205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.805205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.805205 (E_RNA) where: Base-Base interactions energy: -340.872 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.978 local terms energy: -170.954993 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -30.742 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: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -356.154736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.154736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.154736 (E_RNA) where: Base-Base interactions energy: -202.940 where: short stacking energy: -104.296 Base-Backbone interact. energy: 1.684 local terms energy: -154.898946 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -18.921 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -236.970773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.970773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.970773 (E_RNA) where: Base-Base interactions energy: -80.682 where: short stacking energy: -65.123 Base-Backbone interact. energy: -0.455 local terms energy: -155.834005 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -250.200757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.200757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.200757 (E_RNA) where: Base-Base interactions energy: -105.469 where: short stacking energy: -69.998 Base-Backbone interact. energy: 1.241 local terms energy: -145.972887 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -207.844841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.844841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.844841 (E_RNA) where: Base-Base interactions energy: -88.535 where: short stacking energy: -51.949 Base-Backbone interact. energy: -0.572 local terms energy: -118.737304 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: 1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -721.876773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.876773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.876773 (E_RNA) where: Base-Base interactions energy: -490.785 where: short stacking energy: -222.758 Base-Backbone interact. energy: -1.698 local terms energy: -229.393350 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -56.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -752.887094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.887094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.887094 (E_RNA) where: Base-Base interactions energy: -516.392 where: short stacking energy: -209.744 Base-Backbone interact. energy: -2.156 local terms energy: -234.338893 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -691.123024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.123024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.123024 (E_RNA) where: Base-Base interactions energy: -459.780 where: short stacking energy: -199.306 Base-Backbone interact. energy: -0.047 local terms energy: -231.296360 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -65.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -635.540823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.540823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.540823 (E_RNA) where: Base-Base interactions energy: -420.431 where: short stacking energy: -220.162 Base-Backbone interact. energy: 0.094 local terms energy: -215.203680 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -59.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -508.583835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.583835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.583835 (E_RNA) where: Base-Base interactions energy: -328.770 where: short stacking energy: -161.921 Base-Backbone interact. energy: -1.506 local terms energy: -178.307148 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -497.360694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.360694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.360694 (E_RNA) where: Base-Base interactions energy: -306.651 where: short stacking energy: -141.529 Base-Backbone interact. energy: -1.671 local terms energy: -189.038933 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -28.603 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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -369.738164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.738164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.738164 (E_RNA) where: Base-Base interactions energy: -207.030 where: short stacking energy: -123.698 Base-Backbone interact. energy: 1.252 local terms energy: -163.959326 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -17.886 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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -230.283794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.283794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.283794 (E_RNA) where: Base-Base interactions energy: -97.629 where: short stacking energy: -81.943 Base-Backbone interact. energy: 1.549 local terms energy: -134.203347 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: 3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -219.792897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.792897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.792897 (E_RNA) where: Base-Base interactions energy: -86.358 where: short stacking energy: -58.394 Base-Backbone interact. energy: -0.853 local terms energy: -132.581997 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: 11.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -215.521864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.521864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.521864 (E_RNA) where: Base-Base interactions energy: -95.016 where: short stacking energy: -65.757 Base-Backbone interact. energy: -1.406 local terms energy: -119.100601 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: 5.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -763.651503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.651503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.651503 (E_RNA) where: Base-Base interactions energy: -532.807 where: short stacking energy: -219.674 Base-Backbone interact. energy: -2.190 local terms energy: -228.654867 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -62.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -704.615059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.615059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.615059 (E_RNA) where: Base-Base interactions energy: -486.004 where: short stacking energy: -209.379 Base-Backbone interact. energy: -3.443 local terms energy: -215.168631 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -694.435669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.435669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.435669 (E_RNA) where: Base-Base interactions energy: -471.338 where: short stacking energy: -209.234 Base-Backbone interact. energy: -0.069 local terms energy: -223.027864 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -64.963 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -648.828997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.828997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.828997 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -211.925 Base-Backbone interact. energy: -0.623 local terms energy: -232.578526 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -63.455 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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -525.644744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.644744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.644744 (E_RNA) where: Base-Base interactions energy: -348.142 where: short stacking energy: -143.448 Base-Backbone interact. energy: -0.184 local terms energy: -177.319156 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -30.314 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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -523.322805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.322805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.322805 (E_RNA) where: Base-Base interactions energy: -337.919 where: short stacking energy: -144.983 Base-Backbone interact. energy: -1.818 local terms energy: -183.585676 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -387.211360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.211360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.211360 (E_RNA) where: Base-Base interactions energy: -221.198 where: short stacking energy: -124.833 Base-Backbone interact. energy: 1.741 local terms energy: -167.754094 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -29.161 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -338.255336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.255336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.255336 (E_RNA) where: Base-Base interactions energy: -166.453 where: short stacking energy: -104.613 Base-Backbone interact. energy: -1.669 local terms energy: -170.132524 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -263.500225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.500225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.500225 (E_RNA) where: Base-Base interactions energy: -131.349 where: short stacking energy: -75.980 Base-Backbone interact. energy: 1.967 local terms energy: -134.118876 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: 3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -193.812092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.812092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.812092 (E_RNA) where: Base-Base interactions energy: -69.564 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.047 local terms energy: -124.200957 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: 5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -742.574621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.574621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.574621 (E_RNA) where: Base-Base interactions energy: -514.840 where: short stacking energy: -210.545 Base-Backbone interact. energy: -0.726 local terms energy: -227.008260 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -717.409633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.409633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.409633 (E_RNA) where: Base-Base interactions energy: -497.030 where: short stacking energy: -221.668 Base-Backbone interact. energy: 0.694 local terms energy: -221.073495 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -58.322 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: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -692.256620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.256620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.256620 (E_RNA) where: Base-Base interactions energy: -459.269 where: short stacking energy: -215.132 Base-Backbone interact. energy: -0.877 local terms energy: -232.109865 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -65.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -621.039106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.039106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.039106 (E_RNA) where: Base-Base interactions energy: -403.192 where: short stacking energy: -186.843 Base-Backbone interact. energy: 1.326 local terms energy: -219.173653 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -544.144074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.144074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.144074 (E_RNA) where: Base-Base interactions energy: -345.175 where: short stacking energy: -159.361 Base-Backbone interact. energy: -1.131 local terms energy: -197.838798 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -519.209724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.209724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209724 (E_RNA) where: Base-Base interactions energy: -334.113 where: short stacking energy: -158.447 Base-Backbone interact. energy: -2.249 local terms energy: -182.847899 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -378.554184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.554184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.554184 (E_RNA) where: Base-Base interactions energy: -198.010 where: short stacking energy: -111.268 Base-Backbone interact. energy: 2.027 local terms energy: -182.571582 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -379.621296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.621296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.621296 (E_RNA) where: Base-Base interactions energy: -222.508 where: short stacking energy: -117.784 Base-Backbone interact. energy: 4.235 local terms energy: -161.347881 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -266.856787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.856787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.856787 (E_RNA) where: Base-Base interactions energy: -124.944 where: short stacking energy: -84.155 Base-Backbone interact. energy: -0.562 local terms energy: -141.350568 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -208.819751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.819751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.819751 (E_RNA) where: Base-Base interactions energy: -77.817 where: short stacking energy: -49.128 Base-Backbone interact. energy: 3.410 local terms energy: -134.412298 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -745.000028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.000028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.000028 (E_RNA) where: Base-Base interactions energy: -510.467 where: short stacking energy: -225.771 Base-Backbone interact. energy: -1.385 local terms energy: -233.148624 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -59.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -717.397100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.397100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.397100 (E_RNA) where: Base-Base interactions energy: -487.756 where: short stacking energy: -220.189 Base-Backbone interact. energy: 0.923 local terms energy: -230.564127 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -678.034757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.034757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.034757 (E_RNA) where: Base-Base interactions energy: -437.836 where: short stacking energy: -204.281 Base-Backbone interact. energy: -0.254 local terms energy: -239.944481 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -64.266 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: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -687.783716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.783716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.783716 (E_RNA) where: Base-Base interactions energy: -460.207 where: short stacking energy: -219.318 Base-Backbone interact. energy: -1.021 local terms energy: -226.555593 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -67.455 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: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -559.425832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.425832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.425832 (E_RNA) where: Base-Base interactions energy: -354.055 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.757 local terms energy: -204.614555 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -47.957 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: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -506.322438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.322438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.322438 (E_RNA) where: Base-Base interactions energy: -319.787 where: short stacking energy: -144.026 Base-Backbone interact. energy: 0.182 local terms energy: -186.717459 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -394.288335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.288335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.288335 (E_RNA) where: Base-Base interactions energy: -224.867 where: short stacking energy: -131.986 Base-Backbone interact. energy: -0.259 local terms energy: -169.162247 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -348.795764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.795764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.795764 (E_RNA) where: Base-Base interactions energy: -188.756 where: short stacking energy: -86.095 Base-Backbone interact. energy: -2.731 local terms energy: -157.309092 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -10.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -296.704597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.704597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.704597 (E_RNA) where: Base-Base interactions energy: -136.840 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.626 local terms energy: -159.238262 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -19.238 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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -214.987290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.987290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.987290 (E_RNA) where: Base-Base interactions energy: -72.507 where: short stacking energy: -68.796 Base-Backbone interact. energy: -0.230 local terms energy: -142.250157 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -753.158371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.158371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.158371 (E_RNA) where: Base-Base interactions energy: -509.464 where: short stacking energy: -215.681 Base-Backbone interact. energy: -0.757 local terms energy: -242.937459 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -65.070 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: 65 Temperature: 0.950000 Total energy: -706.689226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.689226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.689226 (E_RNA) where: Base-Base interactions energy: -470.469 where: short stacking energy: -213.271 Base-Backbone interact. energy: -2.455 local terms energy: -233.765488 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -68.501 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: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -721.513129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.513129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.513129 (E_RNA) where: Base-Base interactions energy: -480.458 where: short stacking energy: -212.685 Base-Backbone interact. energy: -1.078 local terms energy: -239.977753 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -664.137316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.137316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.137316 (E_RNA) where: Base-Base interactions energy: -440.101 where: short stacking energy: -209.799 Base-Backbone interact. energy: 1.819 local terms energy: -225.854649 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -62.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -560.496238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.496238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.496238 (E_RNA) where: Base-Base interactions energy: -361.413 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.329 local terms energy: -198.754277 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -43.590 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: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -419.500073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.500073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.500073 (E_RNA) where: Base-Base interactions energy: -247.144 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.861 local terms energy: -171.494734 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -28.924 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: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -465.639801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.639801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.639801 (E_RNA) where: Base-Base interactions energy: -305.368 where: short stacking energy: -138.689 Base-Backbone interact. energy: -2.144 local terms energy: -158.127911 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -227.929847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.929847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.929847 (E_RNA) where: Base-Base interactions energy: -82.991 where: short stacking energy: -70.800 Base-Backbone interact. energy: 2.481 local terms energy: -147.419698 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: 5.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -351.184244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.184244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.184244 (E_RNA) where: Base-Base interactions energy: -185.764 where: short stacking energy: -105.384 Base-Backbone interact. energy: 1.433 local terms energy: -166.854017 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -199.549242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.549242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.549242 (E_RNA) where: Base-Base interactions energy: -63.494 where: short stacking energy: -63.169 Base-Backbone interact. energy: -2.032 local terms energy: -134.023747 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -774.634391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.634391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.634391 (E_RNA) where: Base-Base interactions energy: -547.184 where: short stacking energy: -208.123 Base-Backbone interact. energy: -2.543 local terms energy: -224.907700 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -61.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -702.793719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.793719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.793719 (E_RNA) where: Base-Base interactions energy: -467.060 where: short stacking energy: -235.553 Base-Backbone interact. energy: -0.676 local terms energy: -235.057489 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -71.779 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -689.921796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.921796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.921796 (E_RNA) where: Base-Base interactions energy: -464.657 where: short stacking energy: -217.330 Base-Backbone interact. energy: -0.137 local terms energy: -225.127204 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -683.648419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.648419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.648419 (E_RNA) where: Base-Base interactions energy: -455.908 where: short stacking energy: -207.267 Base-Backbone interact. energy: 1.283 local terms energy: -229.023386 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -66.335 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -568.210741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.210741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.210741 (E_RNA) where: Base-Base interactions energy: -366.083 where: short stacking energy: -176.239 Base-Backbone interact. energy: -0.375 local terms energy: -201.752987 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -430.925641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.925641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.925641 (E_RNA) where: Base-Base interactions energy: -251.441 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.118 local terms energy: -179.366009 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -385.445477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.445477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.445477 (E_RNA) where: Base-Base interactions energy: -232.296 where: short stacking energy: -112.312 Base-Backbone interact. energy: 0.937 local terms energy: -154.086352 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -230.581938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.581938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.581938 (E_RNA) where: Base-Base interactions energy: -77.575 where: short stacking energy: -53.764 Base-Backbone interact. energy: -0.537 local terms energy: -152.470215 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -9.902 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: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -316.698611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.698611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.698611 (E_RNA) where: Base-Base interactions energy: -158.853 where: short stacking energy: -83.757 Base-Backbone interact. energy: -1.035 local terms energy: -156.810626 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -192.146737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.146737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.146737 (E_RNA) where: Base-Base interactions energy: -66.687 where: short stacking energy: -65.435 Base-Backbone interact. energy: 1.332 local terms energy: -126.792287 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: 3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -771.462663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.462663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.462663 (E_RNA) where: Base-Base interactions energy: -537.566 where: short stacking energy: -224.066 Base-Backbone interact. energy: -0.578 local terms energy: -233.318663 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -60.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -716.984921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.984921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.984921 (E_RNA) where: Base-Base interactions energy: -472.430 where: short stacking energy: -219.177 Base-Backbone interact. energy: -0.859 local terms energy: -243.696045 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -66.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -671.526179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.526179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.526179 (E_RNA) where: Base-Base interactions energy: -442.523 where: short stacking energy: -221.115 Base-Backbone interact. energy: -1.566 local terms energy: -227.436372 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -67.489 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -692.475134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.475134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.475134 (E_RNA) where: Base-Base interactions energy: -461.238 where: short stacking energy: -207.519 Base-Backbone interact. energy: -1.095 local terms energy: -230.141880 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -59.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -559.394653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.394653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.394653 (E_RNA) where: Base-Base interactions energy: -357.794 where: short stacking energy: -184.829 Base-Backbone interact. energy: -2.379 local terms energy: -199.221299 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -416.939426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.939426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.939426 (E_RNA) where: Base-Base interactions energy: -261.451 where: short stacking energy: -119.012 Base-Backbone interact. energy: -0.640 local terms energy: -154.848504 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -399.969764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.969764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.969764 (E_RNA) where: Base-Base interactions energy: -240.884 where: short stacking energy: -131.544 Base-Backbone interact. energy: -0.886 local terms energy: -158.199839 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -362.783878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.783878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.783878 (E_RNA) where: Base-Base interactions energy: -189.897 where: short stacking energy: -116.449 Base-Backbone interact. energy: 0.355 local terms energy: -173.242165 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -220.263233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.263233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.263233 (E_RNA) where: Base-Base interactions energy: -79.611 where: short stacking energy: -67.473 Base-Backbone interact. energy: -0.820 local terms energy: -139.832051 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -196.824707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.824707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.824707 (E_RNA) where: Base-Base interactions energy: -74.781 where: short stacking energy: -60.504 Base-Backbone interact. energy: -0.577 local terms energy: -121.467165 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: 6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -776.681222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.681222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.681222 (E_RNA) where: Base-Base interactions energy: -548.762 where: short stacking energy: -216.625 Base-Backbone interact. energy: -1.673 local terms energy: -226.246672 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -722.864051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.864051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.864051 (E_RNA) where: Base-Base interactions energy: -477.285 where: short stacking energy: -222.578 Base-Backbone interact. energy: -0.385 local terms energy: -245.193863 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -701.479433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.479433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.479433 (E_RNA) where: Base-Base interactions energy: -472.307 where: short stacking energy: -193.489 Base-Backbone interact. energy: -0.874 local terms energy: -228.298589 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -60.137 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: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -654.735510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.735510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.735510 (E_RNA) where: Base-Base interactions energy: -435.277 where: short stacking energy: -220.622 Base-Backbone interact. energy: -1.611 local terms energy: -217.848267 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -578.412094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.412094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.412094 (E_RNA) where: Base-Base interactions energy: -377.778 where: short stacking energy: -185.087 Base-Backbone interact. energy: -0.406 local terms energy: -200.228059 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -422.476906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.476906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.476906 (E_RNA) where: Base-Base interactions energy: -252.464 where: short stacking energy: -124.605 Base-Backbone interact. energy: -0.600 local terms energy: -169.413067 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -431.484649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.484649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.484649 (E_RNA) where: Base-Base interactions energy: -257.572 where: short stacking energy: -141.671 Base-Backbone interact. energy: 1.246 local terms energy: -175.158349 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -36.957 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: 68 Temperature: 1.250000 Total energy: -337.105552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.105552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.105552 (E_RNA) where: Base-Base interactions energy: -211.379 where: short stacking energy: -114.730 Base-Backbone interact. energy: -1.533 local terms energy: -124.193615 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -238.628599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.628599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.628599 (E_RNA) where: Base-Base interactions energy: -103.751 where: short stacking energy: -87.731 Base-Backbone interact. energy: -1.833 local terms energy: -133.044995 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -232.016628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.016628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.016628 (E_RNA) where: Base-Base interactions energy: -103.676 where: short stacking energy: -66.576 Base-Backbone interact. energy: 1.967 local terms energy: -130.308200 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -778.359379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.359379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.359379 (E_RNA) where: Base-Base interactions energy: -547.450 where: short stacking energy: -204.255 Base-Backbone interact. energy: 0.093 local terms energy: -231.002362 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -57.725 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -717.765296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.765296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.765296 (E_RNA) where: Base-Base interactions energy: -479.192 where: short stacking energy: -235.453 Base-Backbone interact. energy: -0.161 local terms energy: -238.412931 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -66.573 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: 69 Temperature: 1.000000 Total energy: -717.492681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.492681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.492681 (E_RNA) where: Base-Base interactions energy: -483.773 where: short stacking energy: -219.762 Base-Backbone interact. energy: -0.843 local terms energy: -232.875742 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -64.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -649.805200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.805200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.805200 (E_RNA) where: Base-Base interactions energy: -427.630 where: short stacking energy: -190.464 Base-Backbone interact. energy: 2.550 local terms energy: -224.725491 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -57.500 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -564.184836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.184836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.184836 (E_RNA) where: Base-Base interactions energy: -361.842 where: short stacking energy: -177.718 Base-Backbone interact. energy: 6.154 local terms energy: -208.496114 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -474.389571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.389571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.389571 (E_RNA) where: Base-Base interactions energy: -282.142 where: short stacking energy: -137.985 Base-Backbone interact. energy: -0.980 local terms energy: -191.267688 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -436.510510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.510510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.510510 (E_RNA) where: Base-Base interactions energy: -259.846 where: short stacking energy: -122.034 Base-Backbone interact. energy: -0.420 local terms energy: -176.244919 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -11.519 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: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -351.875404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.875404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.875404 (E_RNA) where: Base-Base interactions energy: -186.825 where: short stacking energy: -110.094 Base-Backbone interact. energy: -0.643 local terms energy: -164.407260 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -221.381229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.381229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.381229 (E_RNA) where: Base-Base interactions energy: -84.671 where: short stacking energy: -72.440 Base-Backbone interact. energy: 3.413 local terms energy: -140.123322 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -5.790 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: 69 Temperature: 1.350000 Total energy: -213.887158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.887158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.887158 (E_RNA) where: Base-Base interactions energy: -67.395 where: short stacking energy: -59.680 Base-Backbone interact. energy: -2.301 local terms energy: -144.190737 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: 1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -783.844615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.844615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.844615 (E_RNA) where: Base-Base interactions energy: -545.761 where: short stacking energy: -225.658 Base-Backbone interact. energy: -1.349 local terms energy: -236.733997 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -66.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -721.098298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.098298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.098298 (E_RNA) where: Base-Base interactions energy: -485.021 where: short stacking energy: -225.142 Base-Backbone interact. energy: 1.120 local terms energy: -237.197323 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -68.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -694.874497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.874497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.874497 (E_RNA) where: Base-Base interactions energy: -464.048 where: short stacking energy: -214.141 Base-Backbone interact. energy: -1.889 local terms energy: -228.937570 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -34.841 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: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -644.389389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.389389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.389389 (E_RNA) where: Base-Base interactions energy: -414.066 where: short stacking energy: -206.500 Base-Backbone interact. energy: -0.582 local terms energy: -229.741638 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -59.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -563.745589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.745589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.745589 (E_RNA) where: Base-Base interactions energy: -365.996 where: short stacking energy: -181.236 Base-Backbone interact. energy: -0.971 local terms energy: -196.778667 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -477.842712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.842712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.842712 (E_RNA) where: Base-Base interactions energy: -291.335 where: short stacking energy: -154.603 Base-Backbone interact. energy: 4.873 local terms energy: -191.380807 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -451.511454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.511454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.511454 (E_RNA) where: Base-Base interactions energy: -269.434 where: short stacking energy: -133.680 Base-Backbone interact. energy: 0.769 local terms energy: -182.847150 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -339.772203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.772203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.772203 (E_RNA) where: Base-Base interactions energy: -183.027 where: short stacking energy: -111.907 Base-Backbone interact. energy: -0.142 local terms energy: -156.603077 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -24.986 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: 70 Temperature: 1.300000 Total energy: -207.412584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.412584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.412584 (E_RNA) where: Base-Base interactions energy: -63.722 where: short stacking energy: -52.886 Base-Backbone interact. energy: -0.336 local terms energy: -143.353944 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: 8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -201.812313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.812313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.812313 (E_RNA) where: Base-Base interactions energy: -63.028 where: short stacking energy: -55.293 Base-Backbone interact. energy: -0.819 local terms energy: -137.966135 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -795.819698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.819698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.819698 (E_RNA) where: Base-Base interactions energy: -545.912 where: short stacking energy: -226.855 Base-Backbone interact. energy: 0.693 local terms energy: -250.600488 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -66.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -719.520424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.520424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.520424 (E_RNA) where: Base-Base interactions energy: -473.991 where: short stacking energy: -231.923 Base-Backbone interact. energy: -1.874 local terms energy: -243.655679 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -69.982 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -700.531331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.531331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.531331 (E_RNA) where: Base-Base interactions energy: -476.424 where: short stacking energy: -209.119 Base-Backbone interact. energy: -0.419 local terms energy: -223.688378 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -59.732 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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -637.228318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.228318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.228318 (E_RNA) where: Base-Base interactions energy: -396.976 where: short stacking energy: -202.571 Base-Backbone interact. energy: 0.072 local terms energy: -240.324724 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -64.510 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: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -592.029098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.029098 (E_RNA) where: Base-Base interactions energy: -401.596 where: short stacking energy: -172.112 Base-Backbone interact. energy: 2.466 local terms energy: -192.898896 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -448.443913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.443913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.443913 (E_RNA) where: Base-Base interactions energy: -267.273 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.650 local terms energy: -180.520980 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -435.476486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.476486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.476486 (E_RNA) where: Base-Base interactions energy: -270.508 where: short stacking energy: -153.067 Base-Backbone interact. energy: 1.991 local terms energy: -166.959489 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -353.377108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.377108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.377108 (E_RNA) where: Base-Base interactions energy: -190.390 where: short stacking energy: -111.521 Base-Backbone interact. energy: -0.624 local terms energy: -162.362639 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -8.864 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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -225.520947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.520947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.520947 (E_RNA) where: Base-Base interactions energy: -95.342 where: short stacking energy: -67.629 Base-Backbone interact. energy: 3.814 local terms energy: -133.993078 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -246.493454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.493454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.493454 (E_RNA) where: Base-Base interactions energy: -115.131 where: short stacking energy: -94.205 Base-Backbone interact. energy: -0.443 local terms energy: -130.918972 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -789.928009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.928009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.928009 (E_RNA) where: Base-Base interactions energy: -548.741 where: short stacking energy: -217.503 Base-Backbone interact. energy: -1.182 local terms energy: -240.005506 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -57.420 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: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -718.794603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.794603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.794603 (E_RNA) where: Base-Base interactions energy: -495.674 where: short stacking energy: -221.740 Base-Backbone interact. energy: 0.209 local terms energy: -223.329570 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -60.743 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: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -708.277289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.277289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.277289 (E_RNA) where: Base-Base interactions energy: -475.213 where: short stacking energy: -208.499 Base-Backbone interact. energy: 0.157 local terms energy: -233.222033 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -58.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -651.161993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.161993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.161993 (E_RNA) where: Base-Base interactions energy: -437.434 where: short stacking energy: -206.952 Base-Backbone interact. energy: 0.082 local terms energy: -213.810071 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -61.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -562.371672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.371672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.371672 (E_RNA) where: Base-Base interactions energy: -365.900 where: short stacking energy: -163.977 Base-Backbone interact. energy: -1.057 local terms energy: -195.414314 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -450.582915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.582915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.582915 (E_RNA) where: Base-Base interactions energy: -263.186 where: short stacking energy: -140.363 Base-Backbone interact. energy: -3.350 local terms energy: -184.047804 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -368.048046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.048046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.048046 (E_RNA) where: Base-Base interactions energy: -189.411 where: short stacking energy: -117.937 Base-Backbone interact. energy: -0.286 local terms energy: -178.350999 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -18.144 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -385.462785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.462785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.462785 (E_RNA) where: Base-Base interactions energy: -225.144 where: short stacking energy: -110.484 Base-Backbone interact. energy: -0.722 local terms energy: -159.596629 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -230.164685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.164685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.164685 (E_RNA) where: Base-Base interactions energy: -85.075 where: short stacking energy: -76.745 Base-Backbone interact. energy: 0.123 local terms energy: -145.213255 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -217.399484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.399484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.399484 (E_RNA) where: Base-Base interactions energy: -99.512 where: short stacking energy: -78.281 Base-Backbone interact. energy: -0.258 local terms energy: -117.628842 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: 2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -797.283847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.283847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.283847 (E_RNA) where: Base-Base interactions energy: -562.849 where: short stacking energy: -214.445 Base-Backbone interact. energy: 3.026 local terms energy: -237.460912 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -61.915 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -721.217972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.217972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.217972 (E_RNA) where: Base-Base interactions energy: -481.339 where: short stacking energy: -207.428 Base-Backbone interact. energy: -1.999 local terms energy: -237.879483 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -63.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -696.301541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.301541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.301541 (E_RNA) where: Base-Base interactions energy: -465.425 where: short stacking energy: -208.467 Base-Backbone interact. energy: 0.266 local terms energy: -231.142874 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -58.655 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: 73 Temperature: 1.050000 Total energy: -675.838066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.838066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.838066 (E_RNA) where: Base-Base interactions energy: -454.987 where: short stacking energy: -215.148 Base-Backbone interact. energy: -0.336 local terms energy: -220.514835 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -62.842 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -560.408476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.408476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.408476 (E_RNA) where: Base-Base interactions energy: -362.876 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.826 local terms energy: -196.706293 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -445.705965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.705965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.705965 (E_RNA) where: Base-Base interactions energy: -278.064 where: short stacking energy: -145.380 Base-Backbone interact. energy: -0.807 local terms energy: -166.835239 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -396.751686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.751686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.751686 (E_RNA) where: Base-Base interactions energy: -243.834 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.759 local terms energy: -152.159304 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -352.919249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.919249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.919249 (E_RNA) where: Base-Base interactions energy: -202.487 where: short stacking energy: -110.064 Base-Backbone interact. energy: 0.877 local terms energy: -151.308706 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -20.361 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: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -247.472236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.472236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.472236 (E_RNA) where: Base-Base interactions energy: -108.009 where: short stacking energy: -82.329 Base-Backbone interact. energy: -0.134 local terms energy: -139.328934 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -31.190 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -209.245524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.245524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.245524 (E_RNA) where: Base-Base interactions energy: -68.101 where: short stacking energy: -67.047 Base-Backbone interact. energy: -1.489 local terms energy: -139.655501 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -798.370488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.370488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.370488 (E_RNA) where: Base-Base interactions energy: -559.521 where: short stacking energy: -213.421 Base-Backbone interact. energy: -1.074 local terms energy: -237.776188 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -28.786 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: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -725.044664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.044664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.044664 (E_RNA) where: Base-Base interactions energy: -476.754 where: short stacking energy: -219.536 Base-Backbone interact. energy: -0.382 local terms energy: -247.908665 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -710.777583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.777583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.777583 (E_RNA) where: Base-Base interactions energy: -474.334 where: short stacking energy: -210.777 Base-Backbone interact. energy: -2.578 local terms energy: -233.864768 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -648.750943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.750943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.750943 (E_RNA) where: Base-Base interactions energy: -421.335 where: short stacking energy: -199.229 Base-Backbone interact. energy: -1.094 local terms energy: -226.322250 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -55.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -582.425356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.425356 (E_RNA) where: Base-Base interactions energy: -387.163 where: short stacking energy: -176.821 Base-Backbone interact. energy: -0.366 local terms energy: -194.895944 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -446.037383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.037383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.037383 (E_RNA) where: Base-Base interactions energy: -269.675 where: short stacking energy: -142.345 Base-Backbone interact. energy: -1.953 local terms energy: -174.409383 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -366.351184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.351184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.351184 (E_RNA) where: Base-Base interactions energy: -197.877 where: short stacking energy: -125.044 Base-Backbone interact. energy: -0.495 local terms energy: -167.979663 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -23.650 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: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -359.178631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.178631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.178631 (E_RNA) where: Base-Base interactions energy: -207.278 where: short stacking energy: -111.000 Base-Backbone interact. energy: -0.547 local terms energy: -151.353356 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -23.449 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: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -212.817676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.817676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.817676 (E_RNA) where: Base-Base interactions energy: -78.366 where: short stacking energy: -58.252 Base-Backbone interact. energy: -1.009 local terms energy: -133.442738 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: 6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -194.117175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.117175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.117175 (E_RNA) where: Base-Base interactions energy: -59.640 where: short stacking energy: -48.360 Base-Backbone interact. energy: -0.698 local terms energy: -133.779360 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: 7.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -800.015137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.015137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.015137 (E_RNA) where: Base-Base interactions energy: -545.220 where: short stacking energy: -213.494 Base-Backbone interact. energy: -1.665 local terms energy: -253.130318 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -58.718 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: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -703.785791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.785791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.785791 (E_RNA) where: Base-Base interactions energy: -462.699 where: short stacking energy: -215.712 Base-Backbone interact. energy: -3.297 local terms energy: -237.790110 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -70.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -705.038676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.038676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.038676 (E_RNA) where: Base-Base interactions energy: -469.654 where: short stacking energy: -203.377 Base-Backbone interact. energy: -1.887 local terms energy: -233.497742 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -606.805752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.805752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.805752 (E_RNA) where: Base-Base interactions energy: -392.553 where: short stacking energy: -182.239 Base-Backbone interact. energy: -0.775 local terms energy: -213.477572 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.411 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: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -636.299006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.299006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.299006 (E_RNA) where: Base-Base interactions energy: -418.962 where: short stacking energy: -206.247 Base-Backbone interact. energy: -0.309 local terms energy: -217.027443 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -56.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -455.440405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.440405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.440405 (E_RNA) where: Base-Base interactions energy: -270.865 where: short stacking energy: -148.537 Base-Backbone interact. energy: 0.630 local terms energy: -185.205125 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -34.683 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -356.224187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.224187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.224187 (E_RNA) where: Base-Base interactions energy: -206.256 where: short stacking energy: -112.224 Base-Backbone interact. energy: -0.272 local terms energy: -149.697060 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -18.741 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: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -325.528321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.528321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.528321 (E_RNA) where: Base-Base interactions energy: -175.705 where: short stacking energy: -111.727 Base-Backbone interact. energy: -1.160 local terms energy: -148.663302 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -20.228 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: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -235.735903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.735903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.735903 (E_RNA) where: Base-Base interactions energy: -99.543 where: short stacking energy: -81.061 Base-Backbone interact. energy: -0.991 local terms energy: -135.201359 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -210.083500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.083500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.083500 (E_RNA) where: Base-Base interactions energy: -82.314 where: short stacking energy: -74.215 Base-Backbone interact. energy: 1.704 local terms energy: -129.473018 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: 1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -784.677034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.677034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.677034 (E_RNA) where: Base-Base interactions energy: -544.347 where: short stacking energy: -222.727 Base-Backbone interact. energy: -0.734 local terms energy: -239.596312 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -56.549 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: 76 Temperature: 0.950000 Total energy: -712.489430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.489430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.489430 (E_RNA) where: Base-Base interactions energy: -473.234 where: short stacking energy: -220.439 Base-Backbone interact. energy: -2.269 local terms energy: -236.986447 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -697.334011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.334011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.334011 (E_RNA) where: Base-Base interactions energy: -467.291 where: short stacking energy: -200.469 Base-Backbone interact. energy: -0.650 local terms energy: -229.392620 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -612.397611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.397611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.397611 (E_RNA) where: Base-Base interactions energy: -402.639 where: short stacking energy: -186.454 Base-Backbone interact. energy: -0.507 local terms energy: -209.251503 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -638.467003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.467003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.467003 (E_RNA) where: Base-Base interactions energy: -437.568 where: short stacking energy: -200.899 Base-Backbone interact. energy: -0.332 local terms energy: -200.566557 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -458.509513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.509513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.509513 (E_RNA) where: Base-Base interactions energy: -285.670 where: short stacking energy: -162.567 Base-Backbone interact. energy: 0.162 local terms energy: -173.001517 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -31.554 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: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -401.630038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.630038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.630038 (E_RNA) where: Base-Base interactions energy: -235.066 where: short stacking energy: -102.428 Base-Backbone interact. energy: -1.769 local terms energy: -164.795465 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -18.996 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -333.685170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.685170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.685170 (E_RNA) where: Base-Base interactions energy: -178.443 where: short stacking energy: -90.155 Base-Backbone interact. energy: -1.575 local terms energy: -153.667252 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -248.316224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.316224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.316224 (E_RNA) where: Base-Base interactions energy: -105.206 where: short stacking energy: -75.276 Base-Backbone interact. energy: -0.388 local terms energy: -142.721812 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -4.297 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: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -218.081224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.081224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.081224 (E_RNA) where: Base-Base interactions energy: -79.032 where: short stacking energy: -62.929 Base-Backbone interact. energy: -0.005 local terms energy: -139.045123 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -789.669344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.669344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.669344 (E_RNA) where: Base-Base interactions energy: -556.863 where: short stacking energy: -226.586 Base-Backbone interact. energy: -1.167 local terms energy: -231.639655 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -726.697753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.697753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.697753 (E_RNA) where: Base-Base interactions energy: -498.462 where: short stacking energy: -215.521 Base-Backbone interact. energy: 0.698 local terms energy: -228.934310 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -668.616492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.616492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.616492 (E_RNA) where: Base-Base interactions energy: -448.601 where: short stacking energy: -202.771 Base-Backbone interact. energy: -0.122 local terms energy: -219.893473 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -648.579706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.579706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.579706 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -200.467 Base-Backbone interact. energy: 0.706 local terms energy: -227.333064 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -62.168 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -613.133514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.133514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.133514 (E_RNA) where: Base-Base interactions energy: -396.728 where: short stacking energy: -200.206 Base-Backbone interact. energy: -0.067 local terms energy: -216.339247 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -57.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -431.524695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.524695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.524695 (E_RNA) where: Base-Base interactions energy: -263.590 where: short stacking energy: -128.165 Base-Backbone interact. energy: -1.184 local terms energy: -166.750921 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -15.573 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: 77 Temperature: 1.200000 Total energy: -469.278130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.278130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.278130 (E_RNA) where: Base-Base interactions energy: -292.687 where: short stacking energy: -138.097 Base-Backbone interact. energy: -2.155 local terms energy: -174.436277 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -353.090510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.090510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.090510 (E_RNA) where: Base-Base interactions energy: -191.857 where: short stacking energy: -105.485 Base-Backbone interact. energy: 0.208 local terms energy: -161.442388 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -247.988473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.988473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.988473 (E_RNA) where: Base-Base interactions energy: -121.803 where: short stacking energy: -71.098 Base-Backbone interact. energy: 3.538 local terms energy: -129.723835 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -28.128 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: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -214.132502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.132502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.132502 (E_RNA) where: Base-Base interactions energy: -72.733 where: short stacking energy: -72.058 Base-Backbone interact. energy: -0.839 local terms energy: -140.560721 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -778.731629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.731629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.731629 (E_RNA) where: Base-Base interactions energy: -537.280 where: short stacking energy: -219.759 Base-Backbone interact. energy: -1.278 local terms energy: -240.173217 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -64.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -718.034255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.034255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.034255 (E_RNA) where: Base-Base interactions energy: -479.866 where: short stacking energy: -211.031 Base-Backbone interact. energy: -1.175 local terms energy: -236.993904 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -60.974 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: 78 Temperature: 1.000000 Total energy: -733.672289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.672289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.672289 (E_RNA) where: Base-Base interactions energy: -482.613 where: short stacking energy: -227.826 Base-Backbone interact. energy: -1.466 local terms energy: -249.592743 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -74.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -650.536577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.536577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.536577 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -201.648 Base-Backbone interact. energy: -0.072 local terms energy: -219.962701 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -628.952424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.952424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.952424 (E_RNA) where: Base-Base interactions energy: -407.404 where: short stacking energy: -195.242 Base-Backbone interact. energy: -0.583 local terms energy: -220.965961 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -56.901 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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -441.836084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.836084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.836084 (E_RNA) where: Base-Base interactions energy: -281.616 where: short stacking energy: -148.817 Base-Backbone interact. energy: 0.148 local terms energy: -160.367903 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -392.548069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.548069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.548069 (E_RNA) where: Base-Base interactions energy: -237.418 where: short stacking energy: -123.755 Base-Backbone interact. energy: -1.156 local terms energy: -153.974073 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -433.702901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.702901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.702901 (E_RNA) where: Base-Base interactions energy: -261.689 where: short stacking energy: -108.395 Base-Backbone interact. energy: -1.325 local terms energy: -170.688756 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -22.074 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: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -214.019606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.019606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.019606 (E_RNA) where: Base-Base interactions energy: -69.788 where: short stacking energy: -62.649 Base-Backbone interact. energy: 1.578 local terms energy: -145.809891 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: 4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -187.816731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.816731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.816731 (E_RNA) where: Base-Base interactions energy: -79.832 where: short stacking energy: -57.533 Base-Backbone interact. energy: -1.258 local terms energy: -106.726727 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: 16.960 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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -796.791302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.791302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.791302 (E_RNA) where: Base-Base interactions energy: -548.215 where: short stacking energy: -239.536 Base-Backbone interact. energy: -0.756 local terms energy: -247.819824 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -64.896 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -735.538944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.538944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.538944 (E_RNA) where: Base-Base interactions energy: -488.043 where: short stacking energy: -224.249 Base-Backbone interact. energy: -0.854 local terms energy: -246.641902 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -69.267 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: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -685.425144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.425144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.425144 (E_RNA) where: Base-Base interactions energy: -453.550 where: short stacking energy: -204.687 Base-Backbone interact. energy: 0.348 local terms energy: -232.222537 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -66.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -679.636237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.636237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.636237 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -195.127 Base-Backbone interact. energy: -0.760 local terms energy: -242.829396 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -64.990 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -614.171315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.171315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.171315 (E_RNA) where: Base-Base interactions energy: -412.282 where: short stacking energy: -204.539 Base-Backbone interact. energy: -0.402 local terms energy: -201.487067 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -447.683031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.683031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.683031 (E_RNA) where: Base-Base interactions energy: -275.502 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.083 local terms energy: -172.098516 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -405.120329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.120329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.120329 (E_RNA) where: Base-Base interactions energy: -245.241 where: short stacking energy: -117.781 Base-Backbone interact. energy: -0.626 local terms energy: -159.253767 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -455.247742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.247742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.247742 (E_RNA) where: Base-Base interactions energy: -291.209 where: short stacking energy: -129.509 Base-Backbone interact. energy: -1.337 local terms energy: -162.702472 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -248.585788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.585788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.585788 (E_RNA) where: Base-Base interactions energy: -114.738 where: short stacking energy: -78.331 Base-Backbone interact. energy: 2.015 local terms energy: -135.863070 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -195.693699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.693699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.693699 (E_RNA) where: Base-Base interactions energy: -87.823 where: short stacking energy: -62.715 Base-Backbone interact. energy: 0.918 local terms energy: -108.787940 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: 6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -788.190176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.190176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.190176 (E_RNA) where: Base-Base interactions energy: -535.483 where: short stacking energy: -217.466 Base-Backbone interact. energy: -0.373 local terms energy: -252.334658 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -64.018 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -742.667847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.667847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.667847 (E_RNA) where: Base-Base interactions energy: -508.080 where: short stacking energy: -224.770 Base-Backbone interact. energy: -2.157 local terms energy: -232.431015 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -679.219328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.219328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.219328 (E_RNA) where: Base-Base interactions energy: -443.024 where: short stacking energy: -197.655 Base-Backbone interact. energy: -0.664 local terms energy: -235.531094 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -33.845 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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -671.119793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.119793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.119793 (E_RNA) where: Base-Base interactions energy: -443.418 where: short stacking energy: -196.076 Base-Backbone interact. energy: -0.721 local terms energy: -226.980546 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -61.346 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: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -619.723596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.723596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.723596 (E_RNA) where: Base-Base interactions energy: -410.802 where: short stacking energy: -203.149 Base-Backbone interact. energy: -0.775 local terms energy: -208.146789 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -54.543 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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -442.971951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.971951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.971951 (E_RNA) where: Base-Base interactions energy: -273.388 where: short stacking energy: -140.747 Base-Backbone interact. energy: -2.183 local terms energy: -167.401481 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -509.320269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.320269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.320269 (E_RNA) where: Base-Base interactions energy: -330.526 where: short stacking energy: -144.320 Base-Backbone interact. energy: -1.216 local terms energy: -177.578777 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -36.997 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: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -404.863901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.863901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.863901 (E_RNA) where: Base-Base interactions energy: -233.267 where: short stacking energy: -106.665 Base-Backbone interact. energy: -0.990 local terms energy: -170.606608 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -288.513695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.513695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.513695 (E_RNA) where: Base-Base interactions energy: -138.504 where: short stacking energy: -91.835 Base-Backbone interact. energy: -0.849 local terms energy: -149.160678 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -221.485439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.485439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.485439 (E_RNA) where: Base-Base interactions energy: -79.269 where: short stacking energy: -69.518 Base-Backbone interact. energy: 0.581 local terms energy: -142.797399 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -1.561 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -791.800008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.800008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.800008 (E_RNA) where: Base-Base interactions energy: -551.660 where: short stacking energy: -223.682 Base-Backbone interact. energy: -1.489 local terms energy: -238.650561 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -67.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -736.271413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.271413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.271413 (E_RNA) where: Base-Base interactions energy: -496.135 where: short stacking energy: -223.913 Base-Backbone interact. energy: -1.908 local terms energy: -238.227862 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -71.147 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -696.756341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.756341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.756341 (E_RNA) where: Base-Base interactions energy: -458.659 where: short stacking energy: -212.586 Base-Backbone interact. energy: -0.303 local terms energy: -237.794072 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -67.534 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -673.027785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.027785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.027785 (E_RNA) where: Base-Base interactions energy: -453.857 where: short stacking energy: -214.047 Base-Backbone interact. energy: -0.313 local terms energy: -218.857583 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -54.295 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: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -595.645359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.645359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645359 (E_RNA) where: Base-Base interactions energy: -386.292 where: short stacking energy: -183.711 Base-Backbone interact. energy: -1.291 local terms energy: -208.063273 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -561.268862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.268862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.268862 (E_RNA) where: Base-Base interactions energy: -370.643 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.923 local terms energy: -189.702459 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -434.639256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.639256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.639256 (E_RNA) where: Base-Base interactions energy: -269.635 where: short stacking energy: -138.473 Base-Backbone interact. energy: -0.810 local terms energy: -164.194104 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -25.886 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -402.968618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.968618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.968618 (E_RNA) where: Base-Base interactions energy: -234.962 where: short stacking energy: -111.759 Base-Backbone interact. energy: -1.046 local terms energy: -166.960952 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -278.146016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.146016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.146016 (E_RNA) where: Base-Base interactions energy: -145.368 where: short stacking energy: -87.632 Base-Backbone interact. energy: 0.042 local terms energy: -132.819688 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -213.364340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.364340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.364340 (E_RNA) where: Base-Base interactions energy: -73.430 where: short stacking energy: -71.999 Base-Backbone interact. energy: -0.461 local terms energy: -139.473485 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -789.386622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.386622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.386622 (E_RNA) where: Base-Base interactions energy: -556.396 where: short stacking energy: -232.492 Base-Backbone interact. energy: -0.946 local terms energy: -232.044649 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -61.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -716.323805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.323805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.323805 (E_RNA) where: Base-Base interactions energy: -475.294 where: short stacking energy: -220.042 Base-Backbone interact. energy: -0.897 local terms energy: -240.132456 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -67.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -699.908448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.908448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.908448 (E_RNA) where: Base-Base interactions energy: -452.626 where: short stacking energy: -201.090 Base-Backbone interact. energy: -1.181 local terms energy: -246.101171 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -67.572 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: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -665.101525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.101525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.101525 (E_RNA) where: Base-Base interactions energy: -442.155 where: short stacking energy: -201.034 Base-Backbone interact. energy: -0.147 local terms energy: -222.799072 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -61.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -589.010667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.010667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.010667 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -172.882 Base-Backbone interact. energy: 0.277 local terms energy: -200.529480 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -611.932000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.932000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.932000 (E_RNA) where: Base-Base interactions energy: -410.366 where: short stacking energy: -177.176 Base-Backbone interact. energy: -1.050 local terms energy: -200.515630 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -420.529826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.529826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.529826 (E_RNA) where: Base-Base interactions energy: -249.922 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.198 local terms energy: -170.409849 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -428.487475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.487475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.487475 (E_RNA) where: Base-Base interactions energy: -251.058 where: short stacking energy: -126.557 Base-Backbone interact. energy: -0.784 local terms energy: -176.645721 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -285.361691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.361691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.361691 (E_RNA) where: Base-Base interactions energy: -132.038 where: short stacking energy: -85.419 Base-Backbone interact. energy: -1.246 local terms energy: -152.077181 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -227.925067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.925067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.925067 (E_RNA) where: Base-Base interactions energy: -82.509 where: short stacking energy: -80.887 Base-Backbone interact. energy: -0.212 local terms energy: -145.203691 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -17.893 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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -785.079591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.079591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.079591 (E_RNA) where: Base-Base interactions energy: -560.913 where: short stacking energy: -232.407 Base-Backbone interact. energy: 1.074 local terms energy: -225.241208 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -716.445092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.445092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.445092 (E_RNA) where: Base-Base interactions energy: -470.387 where: short stacking energy: -216.006 Base-Backbone interact. energy: -1.249 local terms energy: -244.809701 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -59.942 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: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -692.115719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.115719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.115719 (E_RNA) where: Base-Base interactions energy: -474.135 where: short stacking energy: -204.737 Base-Backbone interact. energy: -0.489 local terms energy: -217.492024 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -57.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -655.073784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.073784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.073784 (E_RNA) where: Base-Base interactions energy: -435.128 where: short stacking energy: -194.200 Base-Backbone interact. energy: -0.230 local terms energy: -219.716054 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -58.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -610.301174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.301174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.301174 (E_RNA) where: Base-Base interactions energy: -388.513 where: short stacking energy: -178.917 Base-Backbone interact. energy: -0.667 local terms energy: -221.121517 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -33.898 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: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -604.901705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.901705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.901705 (E_RNA) where: Base-Base interactions energy: -394.877 where: short stacking energy: -184.955 Base-Backbone interact. energy: -0.250 local terms energy: -209.774756 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -54.875 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -393.289474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.289474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.289474 (E_RNA) where: Base-Base interactions energy: -231.503 where: short stacking energy: -108.737 Base-Backbone interact. energy: -0.280 local terms energy: -161.506427 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -429.162358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.162358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.162358 (E_RNA) where: Base-Base interactions energy: -261.435 where: short stacking energy: -141.818 Base-Backbone interact. energy: -0.731 local terms energy: -166.996340 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -214.021926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.021926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.021926 (E_RNA) where: Base-Base interactions energy: -60.272 where: short stacking energy: -54.561 Base-Backbone interact. energy: -0.880 local terms energy: -152.869599 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -33.786 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -211.782080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.782080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.782080 (E_RNA) where: Base-Base interactions energy: -90.883 where: short stacking energy: -60.408 Base-Backbone interact. energy: 2.143 local terms energy: -123.042126 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -790.551698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.551698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.551698 (E_RNA) where: Base-Base interactions energy: -540.144 where: short stacking energy: -215.613 Base-Backbone interact. energy: -1.638 local terms energy: -248.770069 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -714.882749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.882749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.882749 (E_RNA) where: Base-Base interactions energy: -473.615 where: short stacking energy: -222.291 Base-Backbone interact. energy: -2.683 local terms energy: -238.584646 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -72.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -709.943220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.943220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.943220 (E_RNA) where: Base-Base interactions energy: -470.480 where: short stacking energy: -228.283 Base-Backbone interact. energy: -0.278 local terms energy: -239.185340 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -70.532 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -698.215380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.215380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.215380 (E_RNA) where: Base-Base interactions energy: -476.745 where: short stacking energy: -222.935 Base-Backbone interact. energy: -0.896 local terms energy: -220.574473 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -63.908 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -630.914289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.914289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.914289 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -194.341 Base-Backbone interact. energy: 0.326 local terms energy: -207.965725 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -56.513 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: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -572.566327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.566327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.566327 (E_RNA) where: Base-Base interactions energy: -366.208 where: short stacking energy: -156.867 Base-Backbone interact. energy: -1.561 local terms energy: -204.797351 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -422.137836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.137836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.137836 (E_RNA) where: Base-Base interactions energy: -256.108 where: short stacking energy: -133.778 Base-Backbone interact. energy: 1.034 local terms energy: -167.063648 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -22.251 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: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -367.838951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.838951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.838951 (E_RNA) where: Base-Base interactions energy: -210.044 where: short stacking energy: -100.104 Base-Backbone interact. energy: -0.283 local terms energy: -157.511104 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -216.139481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.139481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.139481 (E_RNA) where: Base-Base interactions energy: -86.489 where: short stacking energy: -65.031 Base-Backbone interact. energy: 1.125 local terms energy: -130.775952 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: 7.676 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: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -225.801182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.801182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.801182 (E_RNA) where: Base-Base interactions energy: -86.630 where: short stacking energy: -58.635 Base-Backbone interact. energy: -0.704 local terms energy: -138.467687 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: 1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -786.940768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.940768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.940768 (E_RNA) where: Base-Base interactions energy: -538.299 where: short stacking energy: -224.332 Base-Backbone interact. energy: 0.131 local terms energy: -248.772353 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -714.172036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.172036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.172036 (E_RNA) where: Base-Base interactions energy: -465.798 where: short stacking energy: -229.774 Base-Backbone interact. energy: -0.302 local terms energy: -248.071637 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -72.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -718.156632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.156632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.156632 (E_RNA) where: Base-Base interactions energy: -478.295 where: short stacking energy: -225.293 Base-Backbone interact. energy: -0.197 local terms energy: -239.664590 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -677.375580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.375580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.375580 (E_RNA) where: Base-Base interactions energy: -460.429 where: short stacking energy: -214.639 Base-Backbone interact. energy: -0.256 local terms energy: -216.690335 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -65.089 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: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -613.718945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.718945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.718945 (E_RNA) where: Base-Base interactions energy: -396.844 where: short stacking energy: -176.166 Base-Backbone interact. energy: -1.156 local terms energy: -215.719874 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -43.936 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: 85 Temperature: 1.150000 Total energy: -570.745476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.745476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.745476 (E_RNA) where: Base-Base interactions energy: -385.872 where: short stacking energy: -174.550 Base-Backbone interact. energy: 0.407 local terms energy: -185.280678 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -427.009918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.009918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.009918 (E_RNA) where: Base-Base interactions energy: -263.464 where: short stacking energy: -131.111 Base-Backbone interact. energy: -0.118 local terms energy: -163.428095 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -331.293595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.293595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.293595 (E_RNA) where: Base-Base interactions energy: -174.103 where: short stacking energy: -95.647 Base-Backbone interact. energy: -0.237 local terms energy: -156.953231 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -8.538 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: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -290.690440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.690440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.690440 (E_RNA) where: Base-Base interactions energy: -151.193 where: short stacking energy: -84.356 Base-Backbone interact. energy: -0.223 local terms energy: -139.273858 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -244.490194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.490194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.490194 (E_RNA) where: Base-Base interactions energy: -136.035 where: short stacking energy: -72.045 Base-Backbone interact. energy: 1.596 local terms energy: -110.051263 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: 10.429 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: 86 Temperature: 0.900000 Total energy: -766.249478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.249478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.249478 (E_RNA) where: Base-Base interactions energy: -521.496 where: short stacking energy: -210.380 Base-Backbone interact. energy: -2.397 local terms energy: -242.356065 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -59.365 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: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -719.510688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.510688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.510688 (E_RNA) where: Base-Base interactions energy: -487.949 where: short stacking energy: -222.277 Base-Backbone interact. energy: -0.499 local terms energy: -231.063236 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -715.308061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.308061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.308061 (E_RNA) where: Base-Base interactions energy: -475.896 where: short stacking energy: -228.683 Base-Backbone interact. energy: -2.005 local terms energy: -237.407063 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -69.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -676.533390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.533390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.533390 (E_RNA) where: Base-Base interactions energy: -454.844 where: short stacking energy: -207.854 Base-Backbone interact. energy: -0.020 local terms energy: -221.669771 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -67.603 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -625.300969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.300969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.300969 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -206.822 Base-Backbone interact. energy: -1.106 local terms energy: -201.608710 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -55.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -571.680965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.680965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.680965 (E_RNA) where: Base-Base interactions energy: -374.949 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.265 local terms energy: -196.466370 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -442.193120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.193120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.193120 (E_RNA) where: Base-Base interactions energy: -272.430 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.251 local terms energy: -169.512853 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -28.209 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: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -415.830147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.830147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.830147 (E_RNA) where: Base-Base interactions energy: -255.738 where: short stacking energy: -125.081 Base-Backbone interact. energy: 2.558 local terms energy: -162.650703 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -299.186218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.186218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.186218 (E_RNA) where: Base-Base interactions energy: -151.097 where: short stacking energy: -78.658 Base-Backbone interact. energy: -1.939 local terms energy: -146.150169 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -251.582238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.582238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.582238 (E_RNA) where: Base-Base interactions energy: -124.701 where: short stacking energy: -56.163 Base-Backbone interact. energy: -0.963 local terms energy: -125.918027 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: 6.581 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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -777.893121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.893121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.893121 (E_RNA) where: Base-Base interactions energy: -532.309 where: short stacking energy: -194.708 Base-Backbone interact. energy: -1.825 local terms energy: -243.759392 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -57.123 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: 87 Temperature: 0.950000 Total energy: -710.521369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.521369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.521369 (E_RNA) where: Base-Base interactions energy: -471.275 where: short stacking energy: -215.082 Base-Backbone interact. energy: -0.347 local terms energy: -238.899054 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -61.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -689.397981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.397981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.397981 (E_RNA) where: Base-Base interactions energy: -458.443 where: short stacking energy: -228.000 Base-Backbone interact. energy: -0.037 local terms energy: -230.917580 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -696.237607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.237607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.237607 (E_RNA) where: Base-Base interactions energy: -462.537 where: short stacking energy: -217.541 Base-Backbone interact. energy: -0.637 local terms energy: -233.063651 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -630.668134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.668134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.668134 (E_RNA) where: Base-Base interactions energy: -413.314 where: short stacking energy: -195.232 Base-Backbone interact. energy: -0.236 local terms energy: -217.117972 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -53.632 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: 87 Temperature: 1.150000 Total energy: -584.011243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.011243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.011243 (E_RNA) where: Base-Base interactions energy: -392.446 where: short stacking energy: -189.263 Base-Backbone interact. energy: 0.116 local terms energy: -191.681699 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -477.653925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.653925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.653925 (E_RNA) where: Base-Base interactions energy: -307.637 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.958 local terms energy: -169.058769 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -418.352818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.352818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.352818 (E_RNA) where: Base-Base interactions energy: -257.867 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.533 local terms energy: -159.952733 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -271.720436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.720436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.720436 (E_RNA) where: Base-Base interactions energy: -129.619 where: short stacking energy: -73.971 Base-Backbone interact. energy: -0.566 local terms energy: -141.535633 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -219.660522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.660522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.660522 (E_RNA) where: Base-Base interactions energy: -90.239 where: short stacking energy: -61.243 Base-Backbone interact. energy: -0.899 local terms energy: -128.522348 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: 6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -776.977615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.977615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.977615 (E_RNA) where: Base-Base interactions energy: -534.221 where: short stacking energy: -216.794 Base-Backbone interact. energy: -1.086 local terms energy: -241.670682 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -62.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -726.916008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.916008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.916008 (E_RNA) where: Base-Base interactions energy: -474.554 where: short stacking energy: -223.462 Base-Backbone interact. energy: -1.490 local terms energy: -250.872443 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -71.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -718.743019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.743019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.743019 (E_RNA) where: Base-Base interactions energy: -464.793 where: short stacking energy: -216.434 Base-Backbone interact. energy: -0.542 local terms energy: -253.408671 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -628.679503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.679503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.679503 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -205.695 Base-Backbone interact. energy: 0.213 local terms energy: -217.772072 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -628.952762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.952762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.952762 (E_RNA) where: Base-Base interactions energy: -417.867 where: short stacking energy: -200.961 Base-Backbone interact. energy: -0.240 local terms energy: -210.845729 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -33.193 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: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -592.602179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.602179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.602179 (E_RNA) where: Base-Base interactions energy: -394.676 where: short stacking energy: -169.124 Base-Backbone interact. energy: 3.312 local terms energy: -201.238347 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -40.482 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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -487.376342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.376342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.376342 (E_RNA) where: Base-Base interactions energy: -305.744 where: short stacking energy: -154.978 Base-Backbone interact. energy: 3.175 local terms energy: -184.807259 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -446.364465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.364465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.364465 (E_RNA) where: Base-Base interactions energy: -265.954 where: short stacking energy: -131.637 Base-Backbone interact. energy: -1.095 local terms energy: -179.315658 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -24.933 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: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -313.116689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.116689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.116689 (E_RNA) where: Base-Base interactions energy: -162.757 where: short stacking energy: -78.758 Base-Backbone interact. energy: -1.247 local terms energy: -149.112234 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -224.451137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.451137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.451137 (E_RNA) where: Base-Base interactions energy: -87.958 where: short stacking energy: -83.630 Base-Backbone interact. energy: -1.169 local terms energy: -135.324384 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -798.328574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.328574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.328574 (E_RNA) where: Base-Base interactions energy: -549.534 where: short stacking energy: -231.987 Base-Backbone interact. energy: -1.003 local terms energy: -247.790962 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -63.703 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -728.460977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.460977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.460977 (E_RNA) where: Base-Base interactions energy: -486.646 where: short stacking energy: -230.207 Base-Backbone interact. energy: -1.604 local terms energy: -240.211173 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -69.029 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: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -688.028965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.028965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.028965 (E_RNA) where: Base-Base interactions energy: -464.470 where: short stacking energy: -214.608 Base-Backbone interact. energy: -1.275 local terms energy: -222.284270 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -69.426 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: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -660.959630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.959630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.959630 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -193.663 Base-Backbone interact. energy: 1.553 local terms energy: -236.044630 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -61.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -613.453271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.453271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.453271 (E_RNA) where: Base-Base interactions energy: -396.953 where: short stacking energy: -185.334 Base-Backbone interact. energy: 0.599 local terms energy: -217.099631 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -54.452 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -582.534796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.534796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.534796 (E_RNA) where: Base-Base interactions energy: -383.282 where: short stacking energy: -159.542 Base-Backbone interact. energy: 0.387 local terms energy: -199.639877 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -36.831 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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -467.205124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.205124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.205124 (E_RNA) where: Base-Base interactions energy: -304.302 where: short stacking energy: -146.051 Base-Backbone interact. energy: -3.288 local terms energy: -159.615463 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -389.932635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.932635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.932635 (E_RNA) where: Base-Base interactions energy: -234.768 where: short stacking energy: -115.913 Base-Backbone interact. energy: -0.453 local terms energy: -154.711731 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -275.454973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.454973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.454973 (E_RNA) where: Base-Base interactions energy: -133.784 where: short stacking energy: -82.863 Base-Backbone interact. energy: 0.358 local terms energy: -142.029105 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -207.601163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.601163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.601163 (E_RNA) where: Base-Base interactions energy: -68.205 where: short stacking energy: -58.589 Base-Backbone interact. energy: -0.222 local terms energy: -139.173913 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: 3.398 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: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -795.738295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.738295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.738295 (E_RNA) where: Base-Base interactions energy: -550.289 where: short stacking energy: -222.098 Base-Backbone interact. energy: -1.185 local terms energy: -244.264040 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -730.523981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.523981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.523981 (E_RNA) where: Base-Base interactions energy: -487.671 where: short stacking energy: -232.912 Base-Backbone interact. energy: -2.706 local terms energy: -240.147326 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -68.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -710.023635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.023635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.023635 (E_RNA) where: Base-Base interactions energy: -481.566 where: short stacking energy: -204.946 Base-Backbone interact. energy: 0.775 local terms energy: -229.232586 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -58.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -660.343683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.343683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.343683 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -202.885 Base-Backbone interact. energy: -0.477 local terms energy: -227.943630 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -603.971709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.971709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.971709 (E_RNA) where: Base-Base interactions energy: -395.232 where: short stacking energy: -179.843 Base-Backbone interact. energy: -1.272 local terms energy: -207.467165 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -588.997879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.997879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.997879 (E_RNA) where: Base-Base interactions energy: -367.544 where: short stacking energy: -176.496 Base-Backbone interact. energy: -0.390 local terms energy: -221.063774 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -500.162276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.162276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.162276 (E_RNA) where: Base-Base interactions energy: -317.327 where: short stacking energy: -147.683 Base-Backbone interact. energy: -1.519 local terms energy: -181.316266 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -39.239 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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -361.987531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.987531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.987531 (E_RNA) where: Base-Base interactions energy: -201.940 where: short stacking energy: -112.877 Base-Backbone interact. energy: -0.620 local terms energy: -159.427473 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -16.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -213.830178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.830178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.830178 (E_RNA) where: Base-Base interactions energy: -80.495 where: short stacking energy: -80.271 Base-Backbone interact. energy: -1.771 local terms energy: -131.564370 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -259.674767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.674767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.674767 (E_RNA) where: Base-Base interactions energy: -115.098 where: short stacking energy: -73.393 Base-Backbone interact. energy: 0.529 local terms energy: -145.104878 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -787.465152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.465152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.465152 (E_RNA) where: Base-Base interactions energy: -540.456 where: short stacking energy: -209.839 Base-Backbone interact. energy: -0.823 local terms energy: -246.185606 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -64.390 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: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -721.309218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.309218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.309218 (E_RNA) where: Base-Base interactions energy: -486.509 where: short stacking energy: -217.357 Base-Backbone interact. energy: -2.096 local terms energy: -232.704396 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -64.352 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: 91 Temperature: 1.000000 Total energy: -682.379963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.379963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.379963 (E_RNA) where: Base-Base interactions energy: -450.797 where: short stacking energy: -220.442 Base-Backbone interact. energy: -0.714 local terms energy: -230.868304 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -67.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -670.910327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.910327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.910327 (E_RNA) where: Base-Base interactions energy: -445.820 where: short stacking energy: -219.208 Base-Backbone interact. energy: -0.522 local terms energy: -224.568500 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -639.755408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.755408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.755408 (E_RNA) where: Base-Base interactions energy: -432.257 where: short stacking energy: -177.438 Base-Backbone interact. energy: -1.615 local terms energy: -205.883255 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -42.425 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -582.489091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489091 (E_RNA) where: Base-Base interactions energy: -380.361 where: short stacking energy: -174.882 Base-Backbone interact. energy: -1.462 local terms energy: -200.665986 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -49.136 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -544.186949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.186949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.186949 (E_RNA) where: Base-Base interactions energy: -372.258 where: short stacking energy: -170.493 Base-Backbone interact. energy: 6.493 local terms energy: -178.421686 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -36.699 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -363.583044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.583044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.583044 (E_RNA) where: Base-Base interactions energy: -213.089 where: short stacking energy: -125.828 Base-Backbone interact. energy: -1.135 local terms energy: -149.358786 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -221.444599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.444599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.444599 (E_RNA) where: Base-Base interactions energy: -70.365 where: short stacking energy: -55.672 Base-Backbone interact. energy: -0.632 local terms energy: -150.447352 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -299.310091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.310091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.310091 (E_RNA) where: Base-Base interactions energy: -154.269 where: short stacking energy: -74.206 Base-Backbone interact. energy: 5.301 local terms energy: -150.341599 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -785.683357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.683357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.683357 (E_RNA) where: Base-Base interactions energy: -545.468 where: short stacking energy: -207.308 Base-Backbone interact. energy: -0.564 local terms energy: -239.651922 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -736.385993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.385993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.385993 (E_RNA) where: Base-Base interactions energy: -489.627 where: short stacking energy: -204.540 Base-Backbone interact. energy: -1.131 local terms energy: -245.627307 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -31.701 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: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -680.676099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.676099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.676099 (E_RNA) where: Base-Base interactions energy: -444.552 where: short stacking energy: -201.596 Base-Backbone interact. energy: -0.064 local terms energy: -236.059574 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -68.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -655.361480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.361480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.361480 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -196.873 Base-Backbone interact. energy: 0.784 local terms energy: -233.998012 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -61.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -647.109485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.109485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.109485 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -184.249 Base-Backbone interact. energy: -2.968 local terms energy: -207.837625 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -602.292803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.292803 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -190.880 Base-Backbone interact. energy: 1.707 local terms energy: -203.283471 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -56.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -547.195393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.195393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.195393 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -171.228 Base-Backbone interact. energy: -2.222 local terms energy: -195.779853 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -31.620 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -344.775789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.775789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.775789 (E_RNA) where: Base-Base interactions energy: -177.077 where: short stacking energy: -90.006 Base-Backbone interact. energy: 3.110 local terms energy: -170.809386 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -15.229 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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -306.710334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.710334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.710334 (E_RNA) where: Base-Base interactions energy: -164.145 where: short stacking energy: -79.696 Base-Backbone interact. energy: -0.705 local terms energy: -141.860944 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -204.353160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.353160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.353160 (E_RNA) where: Base-Base interactions energy: -66.030 where: short stacking energy: -56.365 Base-Backbone interact. energy: 0.611 local terms energy: -138.934074 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -773.730025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.730025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.730025 (E_RNA) where: Base-Base interactions energy: -533.252 where: short stacking energy: -209.886 Base-Backbone interact. energy: -1.180 local terms energy: -239.298487 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -59.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -711.863070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.863070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.863070 (E_RNA) where: Base-Base interactions energy: -471.609 where: short stacking energy: -221.620 Base-Backbone interact. energy: -1.793 local terms energy: -238.460562 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -708.534177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.534177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.534177 (E_RNA) where: Base-Base interactions energy: -486.688 where: short stacking energy: -220.045 Base-Backbone interact. energy: -1.371 local terms energy: -220.475056 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -60.589 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: 93 Temperature: 1.050000 Total energy: -641.695194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.695194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.695194 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -211.535 Base-Backbone interact. energy: -0.521 local terms energy: -213.694470 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -28.479 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: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -626.630692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.630692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.630692 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -173.593 Base-Backbone interact. energy: 0.138 local terms energy: -188.256184 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -569.428876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.428876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.428876 (E_RNA) where: Base-Base interactions energy: -385.688 where: short stacking energy: -165.309 Base-Backbone interact. energy: 0.675 local terms energy: -184.416000 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -551.035941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.035941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.035941 (E_RNA) where: Base-Base interactions energy: -351.809 where: short stacking energy: -156.854 Base-Backbone interact. energy: 1.209 local terms energy: -200.435435 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -345.034228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.034228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.034228 (E_RNA) where: Base-Base interactions energy: -203.440 where: short stacking energy: -110.578 Base-Backbone interact. energy: 1.817 local terms energy: -143.411030 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -23.038 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -333.382806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.382806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.382806 (E_RNA) where: Base-Base interactions energy: -192.570 where: short stacking energy: -77.142 Base-Backbone interact. energy: -0.356 local terms energy: -140.456586 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: 5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -209.066664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.066664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.066664 (E_RNA) where: Base-Base interactions energy: -84.768 where: short stacking energy: -77.965 Base-Backbone interact. energy: 1.203 local terms energy: -125.501549 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -769.854627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.854627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.854627 (E_RNA) where: Base-Base interactions energy: -531.138 where: short stacking energy: -217.442 Base-Backbone interact. energy: -0.865 local terms energy: -237.852292 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -60.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -707.183279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.183279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.183279 (E_RNA) where: Base-Base interactions energy: -479.955 where: short stacking energy: -221.482 Base-Backbone interact. energy: 3.515 local terms energy: -230.743704 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -21.982 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: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -686.934712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.934712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.934712 (E_RNA) where: Base-Base interactions energy: -450.465 where: short stacking energy: -203.747 Base-Backbone interact. energy: -0.764 local terms energy: -235.706157 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -633.524914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.524914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.524914 (E_RNA) where: Base-Base interactions energy: -418.438 where: short stacking energy: -192.238 Base-Backbone interact. energy: 0.184 local terms energy: -215.271049 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -29.584 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: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -581.216199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.216199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.216199 (E_RNA) where: Base-Base interactions energy: -373.385 where: short stacking energy: -185.744 Base-Backbone interact. energy: -1.605 local terms energy: -206.226534 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -44.889 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: 94 Temperature: 1.150000 Total energy: -585.917782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.917782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.917782 (E_RNA) where: Base-Base interactions energy: -379.573 where: short stacking energy: -177.177 Base-Backbone interact. energy: 1.408 local terms energy: -207.751836 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -32.298 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: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -533.817291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.817291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.817291 (E_RNA) where: Base-Base interactions energy: -346.906 where: short stacking energy: -159.939 Base-Backbone interact. energy: -1.741 local terms energy: -185.169511 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -32.962 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -339.350295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.350295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.350295 (E_RNA) where: Base-Base interactions energy: -180.233 where: short stacking energy: -102.087 Base-Backbone interact. energy: -0.367 local terms energy: -158.749984 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -9.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -348.997955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.997955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.997955 (E_RNA) where: Base-Base interactions energy: -210.045 where: short stacking energy: -118.863 Base-Backbone interact. energy: 1.253 local terms energy: -140.206623 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -192.847950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.847950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.847950 (E_RNA) where: Base-Base interactions energy: -53.999 where: short stacking energy: -52.267 Base-Backbone interact. energy: 0.153 local terms energy: -139.001915 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: 5.094 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -778.651862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.651862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.651862 (E_RNA) where: Base-Base interactions energy: -539.598 where: short stacking energy: -221.436 Base-Backbone interact. energy: -0.990 local terms energy: -238.064210 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -32.156 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: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -702.832209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.832209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.832209 (E_RNA) where: Base-Base interactions energy: -467.658 where: short stacking energy: -217.808 Base-Backbone interact. energy: -1.088 local terms energy: -234.086933 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -69.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -686.420069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.420069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.420069 (E_RNA) where: Base-Base interactions energy: -460.331 where: short stacking energy: -214.445 Base-Backbone interact. energy: -1.508 local terms energy: -224.581469 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -62.726 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: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -621.325241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.325241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.325241 (E_RNA) where: Base-Base interactions energy: -426.139 where: short stacking energy: -194.558 Base-Backbone interact. energy: 0.472 local terms energy: -195.658417 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -625.069101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.069101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.069101 (E_RNA) where: Base-Base interactions energy: -404.432 where: short stacking energy: -172.265 Base-Backbone interact. energy: -1.717 local terms energy: -218.919949 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -591.153671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.153671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.153671 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -161.840 Base-Backbone interact. energy: -1.592 local terms energy: -195.137970 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -513.438851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.438851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.438851 (E_RNA) where: Base-Base interactions energy: -318.772 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.376 local terms energy: -194.290712 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -438.804733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.804733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.804733 (E_RNA) where: Base-Base interactions energy: -287.875 where: short stacking energy: -137.468 Base-Backbone interact. energy: 2.189 local terms energy: -153.118671 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -25.571 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -339.887637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.887637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.887637 (E_RNA) where: Base-Base interactions energy: -194.543 where: short stacking energy: -116.949 Base-Backbone interact. energy: -2.250 local terms energy: -143.094281 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -214.578189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.578189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.578189 (E_RNA) where: Base-Base interactions energy: -83.850 where: short stacking energy: -56.286 Base-Backbone interact. energy: 1.329 local terms energy: -132.057057 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -778.441395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.441395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.441395 (E_RNA) where: Base-Base interactions energy: -542.832 where: short stacking energy: -217.069 Base-Backbone interact. energy: -1.626 local terms energy: -233.983638 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -63.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -704.148046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.148046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.148046 (E_RNA) where: Base-Base interactions energy: -458.408 where: short stacking energy: -214.432 Base-Backbone interact. energy: -0.297 local terms energy: -245.442983 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -66.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -701.574514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.574514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.574514 (E_RNA) where: Base-Base interactions energy: -475.121 where: short stacking energy: -214.891 Base-Backbone interact. energy: -0.793 local terms energy: -225.660171 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -66.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -650.264219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.264219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.264219 (E_RNA) where: Base-Base interactions energy: -423.143 where: short stacking energy: -198.691 Base-Backbone interact. energy: 6.121 local terms energy: -233.242359 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -58.684 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: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -604.176594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.176594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.176594 (E_RNA) where: Base-Base interactions energy: -402.545 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.249 local terms energy: -201.382755 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -33.474 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -617.230421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.230421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.230421 (E_RNA) where: Base-Base interactions energy: -416.100 where: short stacking energy: -176.680 Base-Backbone interact. energy: 0.108 local terms energy: -201.237964 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -51.678 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: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -510.541893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.541893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.541893 (E_RNA) where: Base-Base interactions energy: -320.520 where: short stacking energy: -166.299 Base-Backbone interact. energy: 1.480 local terms energy: -191.501735 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -514.015878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.015878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.015878 (E_RNA) where: Base-Base interactions energy: -330.329 where: short stacking energy: -144.832 Base-Backbone interact. energy: -1.301 local terms energy: -182.386419 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -33.187 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: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -203.507251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.507251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.507251 (E_RNA) where: Base-Base interactions energy: -74.615 where: short stacking energy: -62.846 Base-Backbone interact. energy: -1.083 local terms energy: -127.808652 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: 3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -269.726013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.726013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.726013 (E_RNA) where: Base-Base interactions energy: -137.745 where: short stacking energy: -77.561 Base-Backbone interact. energy: 0.535 local terms energy: -132.515465 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -5.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -780.949169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.949169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.949169 (E_RNA) where: Base-Base interactions energy: -544.266 where: short stacking energy: -219.835 Base-Backbone interact. energy: -1.414 local terms energy: -235.268856 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -60.966 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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -704.919495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.919495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.919495 (E_RNA) where: Base-Base interactions energy: -457.576 where: short stacking energy: -229.831 Base-Backbone interact. energy: -0.136 local terms energy: -247.208171 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -70.888 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: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -689.213750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.213750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.213750 (E_RNA) where: Base-Base interactions energy: -460.522 where: short stacking energy: -226.120 Base-Backbone interact. energy: -0.050 local terms energy: -228.641372 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -65.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -653.919544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.919544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.919544 (E_RNA) where: Base-Base interactions energy: -430.740 where: short stacking energy: -202.943 Base-Backbone interact. energy: -0.911 local terms energy: -222.268451 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -28.814 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: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -608.884015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.884015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.884015 (E_RNA) where: Base-Base interactions energy: -387.591 where: short stacking energy: -197.091 Base-Backbone interact. energy: -0.300 local terms energy: -220.992646 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -36.226 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: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -575.534718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.534718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534718 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -162.550 Base-Backbone interact. energy: 1.395 local terms energy: -176.383263 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -33.264 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: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -514.609306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.609306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.609306 (E_RNA) where: Base-Base interactions energy: -327.149 where: short stacking energy: -153.270 Base-Backbone interact. energy: 1.864 local terms energy: -189.323661 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -448.961757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.961757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.961757 (E_RNA) where: Base-Base interactions energy: -280.333 where: short stacking energy: -127.209 Base-Backbone interact. energy: -1.714 local terms energy: -166.915044 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -255.949021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.949021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.949021 (E_RNA) where: Base-Base interactions energy: -107.879 where: short stacking energy: -62.182 Base-Backbone interact. energy: 0.449 local terms energy: -148.519335 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: 6.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -251.421594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.421594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.421594 (E_RNA) where: Base-Base interactions energy: -115.009 where: short stacking energy: -77.826 Base-Backbone interact. energy: -0.825 local terms energy: -135.587829 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -10.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -776.167199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.167199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.167199 (E_RNA) where: Base-Base interactions energy: -555.817 where: short stacking energy: -213.501 Base-Backbone interact. energy: -0.962 local terms energy: -219.388112 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -722.871715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.871715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.871715 (E_RNA) where: Base-Base interactions energy: -478.175 where: short stacking energy: -226.355 Base-Backbone interact. energy: 0.246 local terms energy: -244.942314 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -70.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -676.650647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.650647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.650647 (E_RNA) where: Base-Base interactions energy: -445.476 where: short stacking energy: -205.002 Base-Backbone interact. energy: -0.264 local terms energy: -230.909913 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -58.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -632.928044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.928044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.928044 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -188.865 Base-Backbone interact. energy: 0.744 local terms energy: -212.482275 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -47.860 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -573.333020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.333020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.333020 (E_RNA) where: Base-Base interactions energy: -371.577 where: short stacking energy: -172.458 Base-Backbone interact. energy: 2.914 local terms energy: -204.670098 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -40.705 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: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -593.173562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.173562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.173562 (E_RNA) where: Base-Base interactions energy: -388.596 where: short stacking energy: -187.878 Base-Backbone interact. energy: -1.087 local terms energy: -203.489865 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -497.730313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.730313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.730313 (E_RNA) where: Base-Base interactions energy: -308.720 where: short stacking energy: -150.585 Base-Backbone interact. energy: -1.804 local terms energy: -187.206899 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -434.659188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.659188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.659188 (E_RNA) where: Base-Base interactions energy: -261.405 where: short stacking energy: -126.524 Base-Backbone interact. energy: 0.069 local terms energy: -173.323574 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -260.770405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.770405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.770405 (E_RNA) where: Base-Base interactions energy: -125.414 where: short stacking energy: -70.614 Base-Backbone interact. energy: -0.229 local terms energy: -135.127222 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: 7.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -222.941498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.941498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.941498 (E_RNA) where: Base-Base interactions energy: -85.296 where: short stacking energy: -64.457 Base-Backbone interact. energy: -0.784 local terms energy: -136.861877 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -786.834857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.834857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.834857 (E_RNA) where: Base-Base interactions energy: -551.112 where: short stacking energy: -213.906 Base-Backbone interact. energy: -1.109 local terms energy: -234.613989 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -60.248 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -711.727963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.727963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.727963 (E_RNA) where: Base-Base interactions energy: -487.794 where: short stacking energy: -201.949 Base-Backbone interact. energy: -1.608 local terms energy: -222.325968 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -62.523 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -694.923051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.923051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.923051 (E_RNA) where: Base-Base interactions energy: -464.659 where: short stacking energy: -208.224 Base-Backbone interact. energy: -0.749 local terms energy: -229.514967 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -62.231 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -613.775936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.775936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.775936 (E_RNA) where: Base-Base interactions energy: -398.899 where: short stacking energy: -178.992 Base-Backbone interact. energy: -1.787 local terms energy: -213.090152 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -42.569 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: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -603.164077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.164077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.164077 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -176.318 Base-Backbone interact. energy: -1.385 local terms energy: -223.596722 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -53.723 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: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -623.895733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.895733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.895733 (E_RNA) where: Base-Base interactions energy: -416.872 where: short stacking energy: -203.450 Base-Backbone interact. energy: -0.125 local terms energy: -206.899062 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -68.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -491.431264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.431264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.431264 (E_RNA) where: Base-Base interactions energy: -305.729 where: short stacking energy: -142.994 Base-Backbone interact. energy: 0.312 local terms energy: -186.014330 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -33.641 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -432.593136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.593136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.593136 (E_RNA) where: Base-Base interactions energy: -260.918 where: short stacking energy: -124.214 Base-Backbone interact. energy: 2.064 local terms energy: -173.738402 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -271.943084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.943084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.943084 (E_RNA) where: Base-Base interactions energy: -130.234 where: short stacking energy: -82.306 Base-Backbone interact. energy: -1.277 local terms energy: -140.431817 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -208.698179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.698179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.698179 (E_RNA) where: Base-Base interactions energy: -60.426 where: short stacking energy: -52.326 Base-Backbone interact. energy: -0.719 local terms energy: -147.553378 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: 9.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -781.457996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.457996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.457996 (E_RNA) where: Base-Base interactions energy: -546.073 where: short stacking energy: -205.831 Base-Backbone interact. energy: -0.456 local terms energy: -234.928886 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -58.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -714.916383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.916383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.916383 (E_RNA) where: Base-Base interactions energy: -486.051 where: short stacking energy: -223.767 Base-Backbone interact. energy: -1.119 local terms energy: -227.746753 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -68.344 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: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -711.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.969408 (E_RNA) where: Base-Base interactions energy: -465.686 where: short stacking energy: -212.709 Base-Backbone interact. energy: -0.121 local terms energy: -246.162524 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -630.260309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.260309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.260309 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -184.201 Base-Backbone interact. energy: -2.714 local terms energy: -215.880620 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -33.601 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -600.360867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.360867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.360867 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -185.119 Base-Backbone interact. energy: -3.013 local terms energy: -196.342040 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -591.706456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.706456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706456 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -179.845 Base-Backbone interact. energy: 0.433 local terms energy: -199.037527 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -442.539201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.539201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.539201 (E_RNA) where: Base-Base interactions energy: -290.165 where: short stacking energy: -113.003 Base-Backbone interact. energy: 0.867 local terms energy: -153.241361 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -444.080617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.080617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.080617 (E_RNA) where: Base-Base interactions energy: -280.379 where: short stacking energy: -132.876 Base-Backbone interact. energy: -1.285 local terms energy: -162.416168 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -27.205 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: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -294.423851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.423851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.423851 (E_RNA) where: Base-Base interactions energy: -133.237 where: short stacking energy: -84.172 Base-Backbone interact. energy: 0.121 local terms energy: -161.307792 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -8.912 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: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -231.770111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.770111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.770111 (E_RNA) where: Base-Base interactions energy: -94.062 where: short stacking energy: -90.754 Base-Backbone interact. energy: 0.018 local terms energy: -137.726457 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -18.741 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: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -774.528811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.528811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.528811 (E_RNA) where: Base-Base interactions energy: -544.811 where: short stacking energy: -211.970 Base-Backbone interact. energy: -0.699 local terms energy: -229.018809 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -56.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -716.454033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.454033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.454033 (E_RNA) where: Base-Base interactions energy: -475.535 where: short stacking energy: -219.880 Base-Backbone interact. energy: -0.079 local terms energy: -240.840488 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -65.537 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -695.955857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.955857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.955857 (E_RNA) where: Base-Base interactions energy: -484.613 where: short stacking energy: -207.262 Base-Backbone interact. energy: -0.073 local terms energy: -211.269649 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -58.163 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: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -634.194949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.194949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.194949 (E_RNA) where: Base-Base interactions energy: -420.648 where: short stacking energy: -196.214 Base-Backbone interact. energy: -1.399 local terms energy: -212.148071 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -53.649 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: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -599.879801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.879801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.879801 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -197.278 Base-Backbone interact. energy: 1.655 local terms energy: -214.866894 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -50.792 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -558.318277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.318277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.318277 (E_RNA) where: Base-Base interactions energy: -386.506 where: short stacking energy: -172.637 Base-Backbone interact. energy: -1.194 local terms energy: -170.618660 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -41.597 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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -463.480846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.480846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.480846 (E_RNA) where: Base-Base interactions energy: -286.062 where: short stacking energy: -133.686 Base-Backbone interact. energy: -3.350 local terms energy: -174.069264 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -28.105 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -297.909422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.909422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.909422 (E_RNA) where: Base-Base interactions energy: -146.428 where: short stacking energy: -94.773 Base-Backbone interact. energy: -1.642 local terms energy: -149.839385 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -376.629029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.629029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.629029 (E_RNA) where: Base-Base interactions energy: -218.614 where: short stacking energy: -87.673 Base-Backbone interact. energy: 2.837 local terms energy: -160.852202 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -216.809366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.809366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.809366 (E_RNA) where: Base-Base interactions energy: -92.720 where: short stacking energy: -73.855 Base-Backbone interact. energy: -1.899 local terms energy: -122.190909 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -20.560 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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -776.164257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.164257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.164257 (E_RNA) where: Base-Base interactions energy: -537.471 where: short stacking energy: -228.949 Base-Backbone interact. energy: -1.087 local terms energy: -237.606209 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -68.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -717.313347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.313347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.313347 (E_RNA) where: Base-Base interactions energy: -486.297 where: short stacking energy: -225.579 Base-Backbone interact. energy: -1.370 local terms energy: -229.646053 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -67.362 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -696.602103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.602103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.602103 (E_RNA) where: Base-Base interactions energy: -467.619 where: short stacking energy: -207.381 Base-Backbone interact. energy: -2.320 local terms energy: -226.662718 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -627.316415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.316415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.316415 (E_RNA) where: Base-Base interactions energy: -419.677 where: short stacking energy: -184.414 Base-Backbone interact. energy: -0.394 local terms energy: -207.245354 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -623.839844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.839844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.839844 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -190.302 Base-Backbone interact. energy: -1.059 local terms energy: -217.064525 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -569.329980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.329980 (E_RNA) where: Base-Base interactions energy: -388.876 where: short stacking energy: -182.625 Base-Backbone interact. energy: -0.162 local terms energy: -180.292199 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -49.820 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -466.333638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.333638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.333638 (E_RNA) where: Base-Base interactions energy: -283.306 where: short stacking energy: -144.765 Base-Backbone interact. energy: -1.513 local terms energy: -181.515451 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -310.539813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.539813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.539813 (E_RNA) where: Base-Base interactions energy: -161.654 where: short stacking energy: -97.572 Base-Backbone interact. energy: 0.516 local terms energy: -149.401242 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -224.691903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.691903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.691903 (E_RNA) where: Base-Base interactions energy: -87.039 where: short stacking energy: -49.266 Base-Backbone interact. energy: 0.997 local terms energy: -138.649174 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -338.533948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.533948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.533948 (E_RNA) where: Base-Base interactions energy: -190.020 where: short stacking energy: -94.876 Base-Backbone interact. energy: -1.239 local terms energy: -147.274894 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -789.672077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.672077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.672077 (E_RNA) where: Base-Base interactions energy: -551.746 where: short stacking energy: -219.132 Base-Backbone interact. energy: 0.344 local terms energy: -238.269349 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -62.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -723.422511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.422511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.422511 (E_RNA) where: Base-Base interactions energy: -479.870 where: short stacking energy: -214.476 Base-Backbone interact. energy: -0.175 local terms energy: -243.377633 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -675.020084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.020084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.020084 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -207.216 Base-Backbone interact. energy: -0.244 local terms energy: -245.042315 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -36.777 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -650.633763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.633763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.633763 (E_RNA) where: Base-Base interactions energy: -439.315 where: short stacking energy: -182.367 Base-Backbone interact. energy: 0.499 local terms energy: -211.818088 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -56.048 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: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -632.097627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.097627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.097627 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -189.934 Base-Backbone interact. energy: -0.972 local terms energy: -209.852810 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -542.730733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.730733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.730733 (E_RNA) where: Base-Base interactions energy: -339.640 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.562 local terms energy: -202.528621 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -586.383883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.383883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.383883 (E_RNA) where: Base-Base interactions energy: -389.265 where: short stacking energy: -169.247 Base-Backbone interact. energy: 0.572 local terms energy: -197.691284 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -295.539924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.539924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.539924 (E_RNA) where: Base-Base interactions energy: -157.252 where: short stacking energy: -96.825 Base-Backbone interact. energy: -2.529 local terms energy: -135.758716 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -259.152716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.152716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.152716 (E_RNA) where: Base-Base interactions energy: -110.889 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.094 local terms energy: -148.169622 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -376.653734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.653734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.653734 (E_RNA) where: Base-Base interactions energy: -220.016 where: short stacking energy: -111.321 Base-Backbone interact. energy: -1.236 local terms energy: -155.401032 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -795.013152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.013152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.013152 (E_RNA) where: Base-Base interactions energy: -554.413 where: short stacking energy: -230.161 Base-Backbone interact. energy: -1.284 local terms energy: -239.315402 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -64.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -720.904726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.904726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.904726 (E_RNA) where: Base-Base interactions energy: -478.552 where: short stacking energy: -228.223 Base-Backbone interact. energy: -1.266 local terms energy: -241.086058 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -67.795 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: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -681.794781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.794781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.794781 (E_RNA) where: Base-Base interactions energy: -443.287 where: short stacking energy: -212.557 Base-Backbone interact. energy: -0.149 local terms energy: -238.358574 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -55.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -601.440940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.440940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.440940 (E_RNA) where: Base-Base interactions energy: -376.682 where: short stacking energy: -180.736 Base-Backbone interact. energy: -0.640 local terms energy: -224.118771 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -638.022906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.022906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.022906 (E_RNA) where: Base-Base interactions energy: -440.143 where: short stacking energy: -193.022 Base-Backbone interact. energy: -0.013 local terms energy: -197.867093 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -512.378191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.378191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.378191 (E_RNA) where: Base-Base interactions energy: -306.610 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.385 local terms energy: -205.383387 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -558.203585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.203585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.203585 (E_RNA) where: Base-Base interactions energy: -371.843 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.723 local terms energy: -185.638020 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -37.641 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: 104 Temperature: 1.250000 Total energy: -327.727394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.727394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.727394 (E_RNA) where: Base-Base interactions energy: -182.332 where: short stacking energy: -94.450 Base-Backbone interact. energy: -0.541 local terms energy: -144.855039 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -388.396493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.396493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.396493 (E_RNA) where: Base-Base interactions energy: -252.168 where: short stacking energy: -126.691 Base-Backbone interact. energy: -1.346 local terms energy: -134.881995 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -22.530 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: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -201.956372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.956372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.956372 (E_RNA) where: Base-Base interactions energy: -84.445 where: short stacking energy: -72.282 Base-Backbone interact. energy: 0.182 local terms energy: -117.693812 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: 3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -784.351558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.351558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.351558 (E_RNA) where: Base-Base interactions energy: -552.616 where: short stacking energy: -224.501 Base-Backbone interact. energy: -1.061 local terms energy: -230.674065 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -66.861 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: 105 Temperature: 0.950000 Total energy: -727.082263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.082263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.082263 (E_RNA) where: Base-Base interactions energy: -489.864 where: short stacking energy: -227.422 Base-Backbone interact. energy: 0.547 local terms energy: -237.765119 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -65.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -681.978309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.978309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.978309 (E_RNA) where: Base-Base interactions energy: -445.381 where: short stacking energy: -196.715 Base-Backbone interact. energy: -0.983 local terms energy: -235.614733 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -37.652 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: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -686.980291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.980291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.980291 (E_RNA) where: Base-Base interactions energy: -456.189 where: short stacking energy: -210.258 Base-Backbone interact. energy: 2.198 local terms energy: -232.989390 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -613.044703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.044703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.044703 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -187.710 Base-Backbone interact. energy: -3.123 local terms energy: -196.082909 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -558.391938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.391938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.391938 (E_RNA) where: Base-Base interactions energy: -365.597 where: short stacking energy: -148.283 Base-Backbone interact. energy: 1.637 local terms energy: -194.432179 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -35.541 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -508.841222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.841222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.841222 (E_RNA) where: Base-Base interactions energy: -327.959 where: short stacking energy: -158.356 Base-Backbone interact. energy: -1.023 local terms energy: -179.859341 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -377.122958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.122958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.122958 (E_RNA) where: Base-Base interactions energy: -219.358 where: short stacking energy: -110.250 Base-Backbone interact. energy: -1.552 local terms energy: -156.212999 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -285.568395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.568395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.568395 (E_RNA) where: Base-Base interactions energy: -144.522 where: short stacking energy: -68.569 Base-Backbone interact. energy: 0.957 local terms energy: -142.003719 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -28.688 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: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -200.627436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.627436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.627436 (E_RNA) where: Base-Base interactions energy: -86.934 where: short stacking energy: -61.001 Base-Backbone interact. energy: 0.941 local terms energy: -114.633947 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: 10.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -756.579361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.579361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.579361 (E_RNA) where: Base-Base interactions energy: -509.113 where: short stacking energy: -234.672 Base-Backbone interact. energy: -2.811 local terms energy: -244.655710 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -71.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -770.756300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.756300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.756300 (E_RNA) where: Base-Base interactions energy: -528.103 where: short stacking energy: -206.129 Base-Backbone interact. energy: -2.214 local terms energy: -240.439544 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -64.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -692.582429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.582429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.582429 (E_RNA) where: Base-Base interactions energy: -460.385 where: short stacking energy: -226.975 Base-Backbone interact. energy: -0.489 local terms energy: -231.708493 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -64.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -648.117080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.117080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.117080 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -204.687 Base-Backbone interact. energy: -0.295 local terms energy: -211.972207 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -639.002133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.002133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.002133 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -191.728 Base-Backbone interact. energy: 4.929 local terms energy: -208.923771 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -54.604 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: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -565.961516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.961516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.961516 (E_RNA) where: Base-Base interactions energy: -376.240 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.488 local terms energy: -189.234367 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -544.512881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.512881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.512881 (E_RNA) where: Base-Base interactions energy: -355.350 where: short stacking energy: -164.258 Base-Backbone interact. energy: 3.628 local terms energy: -192.790721 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -43.931 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -392.455602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.455602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.455602 (E_RNA) where: Base-Base interactions energy: -227.065 where: short stacking energy: -137.839 Base-Backbone interact. energy: -1.263 local terms energy: -164.127807 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -292.480652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.480652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.480652 (E_RNA) where: Base-Base interactions energy: -151.299 where: short stacking energy: -70.176 Base-Backbone interact. energy: -0.512 local terms energy: -140.669872 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: 6.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -203.556826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.556826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.556826 (E_RNA) where: Base-Base interactions energy: -82.801 where: short stacking energy: -64.263 Base-Backbone interact. energy: -0.931 local terms energy: -119.824770 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: 3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -754.897743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.897743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.897743 (E_RNA) where: Base-Base interactions energy: -513.441 where: short stacking energy: -225.717 Base-Backbone interact. energy: -1.597 local terms energy: -239.859336 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -68.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -770.263959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.263959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.263959 (E_RNA) where: Base-Base interactions energy: -525.544 where: short stacking energy: -209.633 Base-Backbone interact. energy: -0.269 local terms energy: -244.450858 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -53.566 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -59.769 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: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -672.886943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.886943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.886943 (E_RNA) where: Base-Base interactions energy: -445.750 where: short stacking energy: -190.446 Base-Backbone interact. energy: 1.777 local terms energy: -228.914707 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -58.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -657.600502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.600502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.600502 (E_RNA) where: Base-Base interactions energy: -440.634 where: short stacking energy: -182.842 Base-Backbone interact. energy: -0.776 local terms energy: -216.190373 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -51.190 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -650.753798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.753798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.753798 (E_RNA) where: Base-Base interactions energy: -449.059 where: short stacking energy: -193.697 Base-Backbone interact. energy: -1.331 local terms energy: -200.363291 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -562.121160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.121160 (E_RNA) where: Base-Base interactions energy: -376.860 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.068 local terms energy: -185.192876 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -37.545 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: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -529.386190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.386190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.386190 (E_RNA) where: Base-Base interactions energy: -340.081 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.353 local terms energy: -188.952581 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -17.744 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -445.273036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.273036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.273036 (E_RNA) where: Base-Base interactions energy: -279.326 where: short stacking energy: -119.725 Base-Backbone interact. energy: -0.053 local terms energy: -165.893867 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -276.747027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.747027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.747027 (E_RNA) where: Base-Base interactions energy: -126.307 where: short stacking energy: -81.638 Base-Backbone interact. energy: -1.945 local terms energy: -148.495312 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -202.729663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.729663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.729663 (E_RNA) where: Base-Base interactions energy: -75.684 where: short stacking energy: -62.382 Base-Backbone interact. energy: 2.061 local terms energy: -129.106895 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: 1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -772.685997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.685997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.685997 (E_RNA) where: Base-Base interactions energy: -515.791 where: short stacking energy: -247.431 Base-Backbone interact. energy: -0.211 local terms energy: -256.684077 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -74.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -760.815952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.815952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.815952 (E_RNA) where: Base-Base interactions energy: -525.938 where: short stacking energy: -215.695 Base-Backbone interact. energy: -1.440 local terms energy: -233.437996 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -60.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -700.899653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.899653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.899653 (E_RNA) where: Base-Base interactions energy: -463.818 where: short stacking energy: -218.677 Base-Backbone interact. energy: -1.075 local terms energy: -236.006460 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -61.732 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -660.384134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.384134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.384134 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -192.420 Base-Backbone interact. energy: -1.091 local terms energy: -222.010216 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -50.076 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -636.415084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.415084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.415084 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -189.488 Base-Backbone interact. energy: -0.201 local terms energy: -207.123002 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -555.953092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.953092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.953092 (E_RNA) where: Base-Base interactions energy: -372.710 where: short stacking energy: -187.530 Base-Backbone interact. energy: -0.309 local terms energy: -182.934353 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -44.262 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: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -528.655765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.655765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.655765 (E_RNA) where: Base-Base interactions energy: -359.078 where: short stacking energy: -167.944 Base-Backbone interact. energy: 0.995 local terms energy: -170.573119 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -430.404065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.404065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.404065 (E_RNA) where: Base-Base interactions energy: -263.118 where: short stacking energy: -132.806 Base-Backbone interact. energy: -0.553 local terms energy: -166.733629 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -282.227269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.227269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.227269 (E_RNA) where: Base-Base interactions energy: -137.924 where: short stacking energy: -72.646 Base-Backbone interact. energy: -0.736 local terms energy: -143.566781 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -208.428571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.428571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.428571 (E_RNA) where: Base-Base interactions energy: -77.951 where: short stacking energy: -46.949 Base-Backbone interact. energy: -0.836 local terms energy: -129.641302 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: 0.354 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: 109 Temperature: 0.900000 Total energy: -754.425197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.425197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.425197 (E_RNA) where: Base-Base interactions energy: -509.791 where: short stacking energy: -238.113 Base-Backbone interact. energy: -0.481 local terms energy: -244.152616 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -69.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -757.467815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.467815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.467815 (E_RNA) where: Base-Base interactions energy: -519.892 where: short stacking energy: -217.445 Base-Backbone interact. energy: 1.511 local terms energy: -239.087181 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -41.187 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -701.934877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.934877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.934877 (E_RNA) where: Base-Base interactions energy: -456.907 where: short stacking energy: -212.661 Base-Backbone interact. energy: -1.764 local terms energy: -243.263897 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -61.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -667.060144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.060144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.060144 (E_RNA) where: Base-Base interactions energy: -454.357 where: short stacking energy: -203.766 Base-Backbone interact. energy: -0.246 local terms energy: -212.456717 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -61.651 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -638.145082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.145082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.145082 (E_RNA) where: Base-Base interactions energy: -437.824 where: short stacking energy: -182.148 Base-Backbone interact. energy: -0.479 local terms energy: -199.842087 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -42.490 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: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -604.710023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.710023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.710023 (E_RNA) where: Base-Base interactions energy: -407.392 where: short stacking energy: -189.400 Base-Backbone interact. energy: -0.304 local terms energy: -197.014154 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -57.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -515.384765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.384765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.384765 (E_RNA) where: Base-Base interactions energy: -337.956 where: short stacking energy: -151.898 Base-Backbone interact. energy: -1.014 local terms energy: -176.414705 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -412.892049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.892049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.892049 (E_RNA) where: Base-Base interactions energy: -239.398 where: short stacking energy: -112.431 Base-Backbone interact. energy: 1.258 local terms energy: -174.752604 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -19.852 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -282.660093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.660093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.660093 (E_RNA) where: Base-Base interactions energy: -166.717 where: short stacking energy: -91.087 Base-Backbone interact. energy: -1.399 local terms energy: -114.543763 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -213.556439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.556439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.556439 (E_RNA) where: Base-Base interactions energy: -82.575 where: short stacking energy: -57.624 Base-Backbone interact. energy: 0.556 local terms energy: -131.537613 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: 3.527 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: 110 Temperature: 0.900000 Total energy: -761.900505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.900505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.900505 (E_RNA) where: Base-Base interactions energy: -511.508 where: short stacking energy: -238.920 Base-Backbone interact. energy: -1.091 local terms energy: -249.301567 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -70.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -737.451267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.451267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.451267 (E_RNA) where: Base-Base interactions energy: -510.544 where: short stacking energy: -201.117 Base-Backbone interact. energy: -0.879 local terms energy: -226.028290 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -680.283520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.283520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.283520 (E_RNA) where: Base-Base interactions energy: -458.907 where: short stacking energy: -217.655 Base-Backbone interact. energy: -2.259 local terms energy: -219.117372 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -62.794 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -654.588877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.588877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.588877 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -199.765 Base-Backbone interact. energy: -1.058 local terms energy: -220.166412 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -53.868 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: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -633.784927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.784927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.784927 (E_RNA) where: Base-Base interactions energy: -448.233 where: short stacking energy: -197.945 Base-Backbone interact. energy: -0.281 local terms energy: -185.271687 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -48.731 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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -603.536644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.536644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.536644 (E_RNA) where: Base-Base interactions energy: -393.667 where: short stacking energy: -194.306 Base-Backbone interact. energy: 1.172 local terms energy: -211.041864 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -46.311 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -519.461486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.461486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.461486 (E_RNA) where: Base-Base interactions energy: -339.282 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.883 local terms energy: -179.296817 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -389.163182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.163182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.163182 (E_RNA) where: Base-Base interactions energy: -225.094 where: short stacking energy: -87.135 Base-Backbone interact. energy: -1.598 local terms energy: -162.471221 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -16.274 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -291.136088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.136088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.136088 (E_RNA) where: Base-Base interactions energy: -146.770 where: short stacking energy: -64.963 Base-Backbone interact. energy: -1.091 local terms energy: -143.275689 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: 1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -226.202635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.202635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.202635 (E_RNA) where: Base-Base interactions energy: -103.563 where: short stacking energy: -64.989 Base-Backbone interact. energy: -0.372 local terms energy: -122.267605 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -754.937872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.937872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.937872 (E_RNA) where: Base-Base interactions energy: -496.377 where: short stacking energy: -226.028 Base-Backbone interact. energy: -2.457 local terms energy: -256.103122 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -735.827362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.827362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.827362 (E_RNA) where: Base-Base interactions energy: -502.091 where: short stacking energy: -206.247 Base-Backbone interact. energy: 0.543 local terms energy: -234.279268 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -673.908389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.908389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.908389 (E_RNA) where: Base-Base interactions energy: -449.807 where: short stacking energy: -197.293 Base-Backbone interact. energy: -0.260 local terms energy: -223.840430 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -55.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -641.036686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.036686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.036686 (E_RNA) where: Base-Base interactions energy: -448.651 where: short stacking energy: -186.849 Base-Backbone interact. energy: 0.056 local terms energy: -192.442062 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.545 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: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -643.265750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.265750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.265750 (E_RNA) where: Base-Base interactions energy: -454.001 where: short stacking energy: -194.108 Base-Backbone interact. energy: -0.206 local terms energy: -189.058747 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -606.881785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.881785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.881785 (E_RNA) where: Base-Base interactions energy: -402.671 where: short stacking energy: -186.688 Base-Backbone interact. energy: -0.915 local terms energy: -203.295275 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -55.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -421.302570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.302570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.302570 (E_RNA) where: Base-Base interactions energy: -260.479 where: short stacking energy: -118.050 Base-Backbone interact. energy: 0.094 local terms energy: -160.917552 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -419.354228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.354228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.354228 (E_RNA) where: Base-Base interactions energy: -263.032 where: short stacking energy: -121.603 Base-Backbone interact. energy: 1.152 local terms energy: -157.474591 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -288.590980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.590980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.590980 (E_RNA) where: Base-Base interactions energy: -149.500 where: short stacking energy: -78.617 Base-Backbone interact. energy: 0.163 local terms energy: -139.253451 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -215.220074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.220074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.220074 (E_RNA) where: Base-Base interactions energy: -77.656 where: short stacking energy: -79.169 Base-Backbone interact. energy: -0.464 local terms energy: -137.100518 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -751.021181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.021181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.021181 (E_RNA) where: Base-Base interactions energy: -534.744 where: short stacking energy: -213.611 Base-Backbone interact. energy: -3.755 local terms energy: -212.521582 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -60.866 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: 112 Temperature: 0.950000 Total energy: -719.205961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.205961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.205961 (E_RNA) where: Base-Base interactions energy: -482.167 where: short stacking energy: -213.519 Base-Backbone interact. energy: 1.171 local terms energy: -238.209815 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -70.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -698.120024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.120024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.120024 (E_RNA) where: Base-Base interactions energy: -473.545 where: short stacking energy: -228.641 Base-Backbone interact. energy: -2.316 local terms energy: -222.259531 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -660.389041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.389041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.389041 (E_RNA) where: Base-Base interactions energy: -449.461 where: short stacking energy: -198.566 Base-Backbone interact. energy: -0.446 local terms energy: -210.482054 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -646.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.583045 (E_RNA) where: Base-Base interactions energy: -439.234 where: short stacking energy: -193.625 Base-Backbone interact. energy: -0.283 local terms energy: -207.065171 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -595.585397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.585397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.585397 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -179.426 Base-Backbone interact. energy: 0.425 local terms energy: -213.075439 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -48.970 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: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -527.315089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.315089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.315089 (E_RNA) where: Base-Base interactions energy: -339.389 where: short stacking energy: -154.244 Base-Backbone interact. energy: -1.407 local terms energy: -186.519465 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -43.557 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: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -411.579686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.579686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.579686 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -117.783 Base-Backbone interact. energy: -0.573 local terms energy: -172.152796 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -305.112072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.112072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.112072 (E_RNA) where: Base-Base interactions energy: -159.044 where: short stacking energy: -74.831 Base-Backbone interact. energy: -2.285 local terms energy: -143.782802 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -198.821049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.821049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.821049 (E_RNA) where: Base-Base interactions energy: -71.103 where: short stacking energy: -64.667 Base-Backbone interact. energy: 0.414 local terms energy: -128.131392 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: 1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -761.591079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.591079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.591079 (E_RNA) where: Base-Base interactions energy: -533.666 where: short stacking energy: -226.921 Base-Backbone interact. energy: -0.996 local terms energy: -226.928808 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -712.396600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.396600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.396600 (E_RNA) where: Base-Base interactions energy: -466.520 where: short stacking energy: -225.262 Base-Backbone interact. energy: -1.322 local terms energy: -244.554880 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -66.087 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -706.015148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.015148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.015148 (E_RNA) where: Base-Base interactions energy: -483.459 where: short stacking energy: -218.986 Base-Backbone interact. energy: 0.664 local terms energy: -223.219949 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -57.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -668.295206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.295206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.295206 (E_RNA) where: Base-Base interactions energy: -457.409 where: short stacking energy: -204.056 Base-Backbone interact. energy: -0.566 local terms energy: -210.320015 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -654.550269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.550269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.550269 (E_RNA) where: Base-Base interactions energy: -452.186 where: short stacking energy: -200.655 Base-Backbone interact. energy: -1.448 local terms energy: -200.916352 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -51.369 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: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -600.714161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.714161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.714161 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -190.836 Base-Backbone interact. energy: 2.316 local terms energy: -212.666498 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -54.758 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -588.566023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.566023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566023 (E_RNA) where: Base-Base interactions energy: -387.322 where: short stacking energy: -190.802 Base-Backbone interact. energy: 0.015 local terms energy: -201.259112 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -55.841 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: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -380.184461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.184461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.184461 (E_RNA) where: Base-Base interactions energy: -221.978 where: short stacking energy: -115.594 Base-Backbone interact. energy: -1.393 local terms energy: -156.813985 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -22.520 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: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -296.845044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.845044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.845044 (E_RNA) where: Base-Base interactions energy: -146.341 where: short stacking energy: -77.734 Base-Backbone interact. energy: 0.826 local terms energy: -151.330106 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -8.333 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: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -207.332022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.332022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.332022 (E_RNA) where: Base-Base interactions energy: -68.818 where: short stacking energy: -54.871 Base-Backbone interact. energy: -0.536 local terms energy: -137.977577 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: 4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -773.404777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.404777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.404777 (E_RNA) where: Base-Base interactions energy: -531.011 where: short stacking energy: -209.718 Base-Backbone interact. energy: -0.464 local terms energy: -241.929653 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -59.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -701.173690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.173690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.173690 (E_RNA) where: Base-Base interactions energy: -450.607 where: short stacking energy: -220.587 Base-Backbone interact. energy: -1.498 local terms energy: -249.068696 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -66.417 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -679.615194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.615194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.615194 (E_RNA) where: Base-Base interactions energy: -454.119 where: short stacking energy: -209.699 Base-Backbone interact. energy: -1.072 local terms energy: -224.423862 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -67.534 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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -679.327438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.327438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.327438 (E_RNA) where: Base-Base interactions energy: -459.185 where: short stacking energy: -210.729 Base-Backbone interact. energy: -1.309 local terms energy: -218.833574 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -668.596298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.596298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.596298 (E_RNA) where: Base-Base interactions energy: -452.004 where: short stacking energy: -181.801 Base-Backbone interact. energy: -3.191 local terms energy: -213.401728 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -52.267 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -609.375859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.375859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.375859 (E_RNA) where: Base-Base interactions energy: -401.956 where: short stacking energy: -193.575 Base-Backbone interact. energy: -0.499 local terms energy: -206.920460 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -55.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -590.378695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.378695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.378695 (E_RNA) where: Base-Base interactions energy: -391.204 where: short stacking energy: -179.737 Base-Backbone interact. energy: -1.610 local terms energy: -197.564687 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -26.085 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: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -361.769865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.769865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.769865 (E_RNA) where: Base-Base interactions energy: -202.037 where: short stacking energy: -109.324 Base-Backbone interact. energy: -2.125 local terms energy: -157.607885 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -18.365 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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -209.195928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.195928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.195928 (E_RNA) where: Base-Base interactions energy: -76.695 where: short stacking energy: -73.266 Base-Backbone interact. energy: -0.729 local terms energy: -131.771222 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: 3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -278.302735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.302735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.302735 (E_RNA) where: Base-Base interactions energy: -154.523 where: short stacking energy: -90.422 Base-Backbone interact. energy: 1.608 local terms energy: -125.387721 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -767.790566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.790566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.790566 (E_RNA) where: Base-Base interactions energy: -527.451 where: short stacking energy: -211.128 Base-Backbone interact. energy: -2.041 local terms energy: -238.298862 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -60.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -702.032189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.032189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.032189 (E_RNA) where: Base-Base interactions energy: -472.357 where: short stacking energy: -216.653 Base-Backbone interact. energy: 2.395 local terms energy: -232.069595 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -34.910 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: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -700.020441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.020441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.020441 (E_RNA) where: Base-Base interactions energy: -469.236 where: short stacking energy: -224.635 Base-Backbone interact. energy: -1.008 local terms energy: -229.776979 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -67.028 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -683.442099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.442099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.442099 (E_RNA) where: Base-Base interactions energy: -452.885 where: short stacking energy: -215.276 Base-Backbone interact. energy: -0.293 local terms energy: -230.264768 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -696.365556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.365556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.365556 (E_RNA) where: Base-Base interactions energy: -469.763 where: short stacking energy: -207.714 Base-Backbone interact. energy: 6.247 local terms energy: -232.848679 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -578.359764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.359764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.359764 (E_RNA) where: Base-Base interactions energy: -368.074 where: short stacking energy: -167.369 Base-Backbone interact. energy: -1.244 local terms energy: -209.041864 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -586.527348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.527348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.527348 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -182.980 Base-Backbone interact. energy: -1.130 local terms energy: -189.017739 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -337.018976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.018976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.018976 (E_RNA) where: Base-Base interactions energy: -209.473 where: short stacking energy: -108.880 Base-Backbone interact. energy: -1.101 local terms energy: -126.445450 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -224.572108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.572108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.572108 (E_RNA) where: Base-Base interactions energy: -96.347 where: short stacking energy: -78.101 Base-Backbone interact. energy: -1.082 local terms energy: -127.142410 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -301.956846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.956846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.956846 (E_RNA) where: Base-Base interactions energy: -157.261 where: short stacking energy: -75.969 Base-Backbone interact. energy: -0.211 local terms energy: -144.485135 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: 2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -769.598474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.598474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.598474 (E_RNA) where: Base-Base interactions energy: -540.034 where: short stacking energy: -214.377 Base-Backbone interact. energy: 1.929 local terms energy: -231.493573 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -34.435 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: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -701.704446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.704446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.704446 (E_RNA) where: Base-Base interactions energy: -465.995 where: short stacking energy: -214.728 Base-Backbone interact. energy: -0.798 local terms energy: -234.911303 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -66.823 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: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -711.161195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.161195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.161195 (E_RNA) where: Base-Base interactions energy: -483.283 where: short stacking energy: -209.947 Base-Backbone interact. energy: -0.257 local terms energy: -227.620927 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -687.612474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.612474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.612474 (E_RNA) where: Base-Base interactions energy: -455.221 where: short stacking energy: -215.833 Base-Backbone interact. energy: -0.851 local terms energy: -231.540628 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -707.970303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.970303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.970303 (E_RNA) where: Base-Base interactions energy: -490.033 where: short stacking energy: -205.844 Base-Backbone interact. energy: -1.578 local terms energy: -216.358848 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -600.814089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.814089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.814089 (E_RNA) where: Base-Base interactions energy: -398.132 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.408 local terms energy: -202.273227 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -562.303155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.303155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.303155 (E_RNA) where: Base-Base interactions energy: -346.308 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.565 local terms energy: -215.429447 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -480.142572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.142572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.142572 (E_RNA) where: Base-Base interactions energy: -301.383 where: short stacking energy: -137.223 Base-Backbone interact. energy: -1.894 local terms energy: -176.865971 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -244.815409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.815409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.815409 (E_RNA) where: Base-Base interactions energy: -113.296 where: short stacking energy: -82.054 Base-Backbone interact. energy: 0.682 local terms energy: -132.201821 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -216.088264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.088264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.088264 (E_RNA) where: Base-Base interactions energy: -85.064 where: short stacking energy: -67.678 Base-Backbone interact. energy: 0.072 local terms energy: -131.096272 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -10.341 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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -776.525830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.525830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.525830 (E_RNA) where: Base-Base interactions energy: -557.224 where: short stacking energy: -220.366 Base-Backbone interact. energy: -1.650 local terms energy: -217.651308 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -58.567 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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -726.507746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.507746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.507746 (E_RNA) where: Base-Base interactions energy: -482.937 where: short stacking energy: -212.712 Base-Backbone interact. energy: -3.245 local terms energy: -240.325500 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -66.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -705.879881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.879881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.879881 (E_RNA) where: Base-Base interactions energy: -481.893 where: short stacking energy: -219.770 Base-Backbone interact. energy: -1.196 local terms energy: -222.791003 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -68.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -710.383047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.383047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.383047 (E_RNA) where: Base-Base interactions energy: -500.455 where: short stacking energy: -207.949 Base-Backbone interact. energy: 6.403 local terms energy: -216.330871 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -57.381 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -655.581792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.581792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.581792 (E_RNA) where: Base-Base interactions energy: -445.062 where: short stacking energy: -198.525 Base-Backbone interact. energy: -1.289 local terms energy: -209.230139 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -54.646 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -593.046703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.046703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.046703 (E_RNA) where: Base-Base interactions energy: -389.129 where: short stacking energy: -183.907 Base-Backbone interact. energy: -1.244 local terms energy: -202.674066 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -498.475236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.475236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.475236 (E_RNA) where: Base-Base interactions energy: -318.238 where: short stacking energy: -159.108 Base-Backbone interact. energy: -1.326 local terms energy: -178.911278 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -30.619 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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -503.183967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.183967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.183967 (E_RNA) where: Base-Base interactions energy: -325.618 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.854 local terms energy: -176.711430 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -229.194139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.194139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.194139 (E_RNA) where: Base-Base interactions energy: -84.155 where: short stacking energy: -75.946 Base-Backbone interact. energy: 0.769 local terms energy: -145.807398 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -2.284 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -221.305618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.305618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.305618 (E_RNA) where: Base-Base interactions energy: -92.152 where: short stacking energy: -79.181 Base-Backbone interact. energy: -0.689 local terms energy: -128.464816 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -798.617617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.617617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.617617 (E_RNA) where: Base-Base interactions energy: -556.792 where: short stacking energy: -227.689 Base-Backbone interact. energy: -0.792 local terms energy: -241.033606 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -59.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -705.995851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.995851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.995851 (E_RNA) where: Base-Base interactions energy: -478.783 where: short stacking energy: -229.611 Base-Backbone interact. energy: -1.089 local terms energy: -226.123556 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -62.182 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: 118 Temperature: 1.000000 Total energy: -711.924715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.924715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.924715 (E_RNA) where: Base-Base interactions energy: -500.627 where: short stacking energy: -193.608 Base-Backbone interact. energy: 3.044 local terms energy: -214.342249 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -54.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -661.520611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.520611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.520611 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -189.023 Base-Backbone interact. energy: 1.237 local terms energy: -224.489075 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -62.871 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: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -685.698975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.698975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.698975 (E_RNA) where: Base-Base interactions energy: -456.583 where: short stacking energy: -200.043 Base-Backbone interact. energy: -1.033 local terms energy: -228.083577 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -62.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -605.750173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.750173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.750173 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -177.382 Base-Backbone interact. energy: 0.907 local terms energy: -193.937256 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -514.233392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.233392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.233392 (E_RNA) where: Base-Base interactions energy: -334.426 where: short stacking energy: -149.946 Base-Backbone interact. energy: -2.186 local terms energy: -177.620924 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -423.081978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.081978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.081978 (E_RNA) where: Base-Base interactions energy: -258.468 where: short stacking energy: -119.775 Base-Backbone interact. energy: -1.225 local terms energy: -163.388435 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -234.434127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.434127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.434127 (E_RNA) where: Base-Base interactions energy: -91.402 where: short stacking energy: -83.442 Base-Backbone interact. energy: -0.862 local terms energy: -142.170619 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -6.398 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: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -216.636653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.636653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.636653 (E_RNA) where: Base-Base interactions energy: -79.034 where: short stacking energy: -76.067 Base-Backbone interact. energy: 0.252 local terms energy: -137.855335 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -9.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -778.089282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.089282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.089282 (E_RNA) where: Base-Base interactions energy: -556.965 where: short stacking energy: -214.302 Base-Backbone interact. energy: 1.781 local terms energy: -222.905735 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -33.096 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: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -703.680681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.680681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.680681 (E_RNA) where: Base-Base interactions energy: -476.128 where: short stacking energy: -217.439 Base-Backbone interact. energy: -0.038 local terms energy: -227.514828 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -66.964 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: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -689.387387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.387387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.387387 (E_RNA) where: Base-Base interactions energy: -478.176 where: short stacking energy: -190.032 Base-Backbone interact. energy: -2.353 local terms energy: -208.858450 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -689.573529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.573529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.573529 (E_RNA) where: Base-Base interactions energy: -464.887 where: short stacking energy: -197.731 Base-Backbone interact. energy: -0.330 local terms energy: -224.355847 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -62.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -666.253726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.253726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.253726 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -217.020 Base-Backbone interact. energy: -1.010 local terms energy: -226.269387 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -620.591838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.591838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.591838 (E_RNA) where: Base-Base interactions energy: -412.183 where: short stacking energy: -182.363 Base-Backbone interact. energy: -1.416 local terms energy: -206.993238 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -53.996 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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -473.820404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.820404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.820404 (E_RNA) where: Base-Base interactions energy: -303.602 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.197 local terms energy: -170.020875 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -17.984 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -444.793535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.793535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.793535 (E_RNA) where: Base-Base interactions energy: -280.044 where: short stacking energy: -130.903 Base-Backbone interact. energy: -2.093 local terms energy: -162.656774 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -33.813 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -221.824665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.824665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.824665 (E_RNA) where: Base-Base interactions energy: -95.545 where: short stacking energy: -61.783 Base-Backbone interact. energy: 1.364 local terms energy: -127.643763 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: 6.588 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: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -193.414358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.414358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.414358 (E_RNA) where: Base-Base interactions energy: -65.690 where: short stacking energy: -55.573 Base-Backbone interact. energy: -0.118 local terms energy: -127.606319 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: 8.168 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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -787.179970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.179970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.179970 (E_RNA) where: Base-Base interactions energy: -540.853 where: short stacking energy: -216.976 Base-Backbone interact. energy: -2.728 local terms energy: -243.599046 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -37.914 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: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -723.671441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.671441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.671441 (E_RNA) where: Base-Base interactions energy: -486.289 where: short stacking energy: -211.933 Base-Backbone interact. energy: -2.360 local terms energy: -235.022276 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -62.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -727.869923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.869923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.869923 (E_RNA) where: Base-Base interactions energy: -510.991 where: short stacking energy: -201.441 Base-Backbone interact. energy: -1.065 local terms energy: -215.813972 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -53.026 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: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -689.837974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.837974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.837974 (E_RNA) where: Base-Base interactions energy: -462.074 where: short stacking energy: -210.736 Base-Backbone interact. energy: -2.143 local terms energy: -225.620246 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -63.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -654.697215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.697215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.697215 (E_RNA) where: Base-Base interactions energy: -440.158 where: short stacking energy: -186.238 Base-Backbone interact. energy: -1.155 local terms energy: -213.383461 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -613.701493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.701493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.701493 (E_RNA) where: Base-Base interactions energy: -412.922 where: short stacking energy: -191.404 Base-Backbone interact. energy: -0.090 local terms energy: -200.689474 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -54.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -492.810282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.810282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.810282 (E_RNA) where: Base-Base interactions energy: -314.591 where: short stacking energy: -149.246 Base-Backbone interact. energy: -2.749 local terms energy: -175.470004 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -33.680 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: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -451.762032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.762032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.762032 (E_RNA) where: Base-Base interactions energy: -279.323 where: short stacking energy: -127.497 Base-Backbone interact. energy: 0.834 local terms energy: -173.273358 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -224.863617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.863617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.863617 (E_RNA) where: Base-Base interactions energy: -83.784 where: short stacking energy: -72.586 Base-Backbone interact. energy: -0.282 local terms energy: -140.798513 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -222.538014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.538014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.538014 (E_RNA) where: Base-Base interactions energy: -87.043 where: short stacking energy: -61.372 Base-Backbone interact. energy: 2.354 local terms energy: -137.849345 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -781.016407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.016407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.016407 (E_RNA) where: Base-Base interactions energy: -544.927 where: short stacking energy: -221.089 Base-Backbone interact. energy: -1.865 local terms energy: -234.224839 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -727.984246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.984246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.984246 (E_RNA) where: Base-Base interactions energy: -477.003 where: short stacking energy: -219.594 Base-Backbone interact. energy: -0.783 local terms energy: -250.198213 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -69.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -720.533437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.533437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.533437 (E_RNA) where: Base-Base interactions energy: -485.262 where: short stacking energy: -202.801 Base-Backbone interact. energy: -2.523 local terms energy: -232.748350 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -696.205440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.205440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.205440 (E_RNA) where: Base-Base interactions energy: -471.871 where: short stacking energy: -207.613 Base-Backbone interact. energy: -0.754 local terms energy: -223.580403 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -31.639 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -657.877671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.877671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.877671 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -186.694 Base-Backbone interact. energy: -0.117 local terms energy: -227.864404 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -54.903 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -609.932445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.932445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.932445 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -191.758 Base-Backbone interact. energy: -0.223 local terms energy: -200.388920 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.481 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -459.516958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.516958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.516958 (E_RNA) where: Base-Base interactions energy: -281.585 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.554 local terms energy: -177.377033 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -31.154 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -405.931831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.931831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.931831 (E_RNA) where: Base-Base interactions energy: -251.825 where: short stacking energy: -94.111 Base-Backbone interact. energy: 0.503 local terms energy: -154.609496 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -215.776378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.776378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.776378 (E_RNA) where: Base-Base interactions energy: -65.019 where: short stacking energy: -60.520 Base-Backbone interact. energy: -0.202 local terms energy: -150.555068 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -208.343690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.343690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.343690 (E_RNA) where: Base-Base interactions energy: -69.282 where: short stacking energy: -63.011 Base-Backbone interact. energy: -0.673 local terms energy: -138.387781 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -782.494095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.494095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.494095 (E_RNA) where: Base-Base interactions energy: -543.762 where: short stacking energy: -226.892 Base-Backbone interact. energy: -1.676 local terms energy: -237.056232 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -63.893 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -724.016446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.016446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.016446 (E_RNA) where: Base-Base interactions energy: -476.516 where: short stacking energy: -228.286 Base-Backbone interact. energy: 1.201 local terms energy: -248.700975 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -69.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -722.440856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.440856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.440856 (E_RNA) where: Base-Base interactions energy: -499.283 where: short stacking energy: -208.424 Base-Backbone interact. energy: 2.589 local terms energy: -225.747084 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -53.281 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: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -705.533025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.533025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.533025 (E_RNA) where: Base-Base interactions energy: -477.454 where: short stacking energy: -225.626 Base-Backbone interact. energy: -0.099 local terms energy: -227.980199 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -39.103 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: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -630.244592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.244592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.244592 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -196.456 Base-Backbone interact. energy: 0.641 local terms energy: -214.530817 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -582.267018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.267018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.267018 (E_RNA) where: Base-Base interactions energy: -386.599 where: short stacking energy: -181.121 Base-Backbone interact. energy: -0.668 local terms energy: -195.000458 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -42.808 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: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -487.848083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.848083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.848083 (E_RNA) where: Base-Base interactions energy: -296.215 where: short stacking energy: -148.140 Base-Backbone interact. energy: 0.473 local terms energy: -192.105397 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -422.810371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.810371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.810371 (E_RNA) where: Base-Base interactions energy: -236.769 where: short stacking energy: -102.455 Base-Backbone interact. energy: -1.011 local terms energy: -185.029935 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -24.913 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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -234.474811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.474811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.474811 (E_RNA) where: Base-Base interactions energy: -88.151 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.863 local terms energy: -145.461149 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -9.619 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: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -206.896799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.896799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.896799 (E_RNA) where: Base-Base interactions energy: -77.524 where: short stacking energy: -54.808 Base-Backbone interact. energy: 0.751 local terms energy: -130.124081 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: 1.491 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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -778.760792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.760792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.760792 (E_RNA) where: Base-Base interactions energy: -523.140 where: short stacking energy: -211.423 Base-Backbone interact. energy: -3.093 local terms energy: -252.527764 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -67.985 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: 123 Temperature: 0.950000 Total energy: -712.152427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.152427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.152427 (E_RNA) where: Base-Base interactions energy: -500.658 where: short stacking energy: -211.098 Base-Backbone interact. energy: -2.335 local terms energy: -209.159088 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -32.964 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -716.343157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.343157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.343157 (E_RNA) where: Base-Base interactions energy: -480.499 where: short stacking energy: -222.013 Base-Backbone interact. energy: -0.625 local terms energy: -235.219542 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -67.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -679.671467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.671467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.671467 (E_RNA) where: Base-Base interactions energy: -462.967 where: short stacking energy: -216.832 Base-Backbone interact. energy: -1.527 local terms energy: -215.177231 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -604.549192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.549192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.549192 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -186.442 Base-Backbone interact. energy: 1.400 local terms energy: -204.863892 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -601.083642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.083642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.083642 (E_RNA) where: Base-Base interactions energy: -405.027 where: short stacking energy: -179.533 Base-Backbone interact. energy: 0.030 local terms energy: -196.086386 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -455.984309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.984309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.984309 (E_RNA) where: Base-Base interactions energy: -284.792 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.844 local terms energy: -170.348230 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -461.423210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.423210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.423210 (E_RNA) where: Base-Base interactions energy: -286.761 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.965 local terms energy: -173.696629 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -236.486921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.486921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.486921 (E_RNA) where: Base-Base interactions energy: -115.536 where: short stacking energy: -61.155 Base-Backbone interact. energy: -1.027 local terms energy: -119.923507 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: 3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -207.519726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.519726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.519726 (E_RNA) where: Base-Base interactions energy: -84.826 where: short stacking energy: -72.459 Base-Backbone interact. energy: -0.242 local terms energy: -122.451718 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -16.042 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: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -740.697330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.697330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.697330 (E_RNA) where: Base-Base interactions energy: -499.645 where: short stacking energy: -219.246 Base-Backbone interact. energy: -1.879 local terms energy: -239.173131 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -56.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -774.043546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.043546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.043546 (E_RNA) where: Base-Base interactions energy: -534.110 where: short stacking energy: -227.710 Base-Backbone interact. energy: -1.618 local terms energy: -238.315428 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -66.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -726.273488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.273488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.273488 (E_RNA) where: Base-Base interactions energy: -490.988 where: short stacking energy: -223.015 Base-Backbone interact. energy: -1.675 local terms energy: -233.610752 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -68.464 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: 124 Temperature: 1.050000 Total energy: -691.923990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.923990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.923990 (E_RNA) where: Base-Base interactions energy: -469.463 where: short stacking energy: -193.839 Base-Backbone interact. energy: -1.267 local terms energy: -221.193669 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -54.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -628.360091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.360091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.360091 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -202.908 Base-Backbone interact. energy: -0.754 local terms energy: -209.633168 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -60.730 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -575.435588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.435588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.435588 (E_RNA) where: Base-Base interactions energy: -389.282 where: short stacking energy: -173.848 Base-Backbone interact. energy: -0.405 local terms energy: -185.748799 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -37.147 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: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -451.445037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.445037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.445037 (E_RNA) where: Base-Base interactions energy: -264.510 where: short stacking energy: -136.246 Base-Backbone interact. energy: -0.078 local terms energy: -186.856886 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -437.853043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.853043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.853043 (E_RNA) where: Base-Base interactions energy: -275.499 where: short stacking energy: -131.714 Base-Backbone interact. energy: -3.339 local terms energy: -159.015085 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -27.343 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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -244.787454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.787454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.787454 (E_RNA) where: Base-Base interactions energy: -107.771 where: short stacking energy: -76.457 Base-Backbone interact. energy: 1.827 local terms energy: -138.843556 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -210.209227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.209227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.209227 (E_RNA) where: Base-Base interactions energy: -66.921 where: short stacking energy: -59.443 Base-Backbone interact. energy: 1.871 local terms energy: -145.159078 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -747.567977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.567977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.567977 (E_RNA) where: Base-Base interactions energy: -509.245 where: short stacking energy: -224.286 Base-Backbone interact. energy: -2.347 local terms energy: -235.975522 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -768.687648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.687648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.687648 (E_RNA) where: Base-Base interactions energy: -551.756 where: short stacking energy: -221.232 Base-Backbone interact. energy: -0.436 local terms energy: -216.494929 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -64.577 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -711.076866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.076866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.076866 (E_RNA) where: Base-Base interactions energy: -471.853 where: short stacking energy: -218.706 Base-Backbone interact. energy: -0.330 local terms energy: -238.894318 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -72.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -700.424784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.424784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.424784 (E_RNA) where: Base-Base interactions energy: -490.500 where: short stacking energy: -213.655 Base-Backbone interact. energy: 1.321 local terms energy: -211.245828 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -613.542719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.542719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.542719 (E_RNA) where: Base-Base interactions energy: -406.561 where: short stacking energy: -189.912 Base-Backbone interact. energy: -0.197 local terms energy: -206.785547 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -53.772 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: 125 Temperature: 1.150000 Total energy: -585.902208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.902208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.902208 (E_RNA) where: Base-Base interactions energy: -380.952 where: short stacking energy: -187.576 Base-Backbone interact. energy: -0.644 local terms energy: -204.306342 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -405.144208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.144208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.144208 (E_RNA) where: Base-Base interactions energy: -234.605 where: short stacking energy: -107.337 Base-Backbone interact. energy: -0.934 local terms energy: -169.604965 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -10.557 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: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -438.814522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.814522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.814522 (E_RNA) where: Base-Base interactions energy: -271.416 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.521 local terms energy: -166.877392 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -223.356666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.356666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.356666 (E_RNA) where: Base-Base interactions energy: -70.478 where: short stacking energy: -58.345 Base-Backbone interact. energy: -2.018 local terms energy: -150.859944 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: 4.336 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: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -205.258207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.258207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.258207 (E_RNA) where: Base-Base interactions energy: -78.101 where: short stacking energy: -58.794 Base-Backbone interact. energy: -0.236 local terms energy: -126.921266 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: 3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -786.419223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.419223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.419223 (E_RNA) where: Base-Base interactions energy: -540.602 where: short stacking energy: -214.636 Base-Backbone interact. energy: 1.164 local terms energy: -246.981442 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -730.445209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.445209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.445209 (E_RNA) where: Base-Base interactions energy: -506.053 where: short stacking energy: -210.100 Base-Backbone interact. energy: -1.273 local terms energy: -223.119022 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -52.010 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: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -710.274007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.274007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.274007 (E_RNA) where: Base-Base interactions energy: -480.809 where: short stacking energy: -205.465 Base-Backbone interact. energy: -2.049 local terms energy: -227.415926 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -700.541553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.541553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.541553 (E_RNA) where: Base-Base interactions energy: -482.117 where: short stacking energy: -214.167 Base-Backbone interact. energy: -1.248 local terms energy: -217.177058 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -65.222 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: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -614.913778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.913778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.913778 (E_RNA) where: Base-Base interactions energy: -394.331 where: short stacking energy: -179.195 Base-Backbone interact. energy: -1.355 local terms energy: -219.228234 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -49.347 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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -575.538367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538367 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -175.395 Base-Backbone interact. energy: -0.587 local terms energy: -190.880386 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -503.847382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.847382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.847382 (E_RNA) where: Base-Base interactions energy: -302.882 where: short stacking energy: -139.150 Base-Backbone interact. energy: -1.002 local terms energy: -199.963342 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -29.481 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: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -415.066111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.066111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.066111 (E_RNA) where: Base-Base interactions energy: -239.293 where: short stacking energy: -107.283 Base-Backbone interact. energy: -0.740 local terms energy: -175.032860 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -236.040481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.040481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.040481 (E_RNA) where: Base-Base interactions energy: -96.422 where: short stacking energy: -68.859 Base-Backbone interact. energy: -2.186 local terms energy: -137.432570 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -198.958518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.958518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.958518 (E_RNA) where: Base-Base interactions energy: -89.735 where: short stacking energy: -54.438 Base-Backbone interact. energy: -3.590 local terms energy: -105.634092 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: 6.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -782.016218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.016218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.016218 (E_RNA) where: Base-Base interactions energy: -549.406 where: short stacking energy: -229.105 Base-Backbone interact. energy: 2.377 local terms energy: -234.987495 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -63.282 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: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -751.250127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.250127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.250127 (E_RNA) where: Base-Base interactions energy: -516.369 where: short stacking energy: -232.185 Base-Backbone interact. energy: -0.998 local terms energy: -233.883584 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -62.143 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: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -691.844114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.844114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.844114 (E_RNA) where: Base-Base interactions energy: -467.695 where: short stacking energy: -201.507 Base-Backbone interact. energy: -0.737 local terms energy: -223.412881 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -58.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -681.743660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.743660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.743660 (E_RNA) where: Base-Base interactions energy: -441.966 where: short stacking energy: -202.341 Base-Backbone interact. energy: -0.099 local terms energy: -239.678220 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -605.220643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.220643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.220643 (E_RNA) where: Base-Base interactions energy: -386.121 where: short stacking energy: -186.263 Base-Backbone interact. energy: -1.458 local terms energy: -217.641500 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -568.632837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.632837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632837 (E_RNA) where: Base-Base interactions energy: -361.137 where: short stacking energy: -167.166 Base-Backbone interact. energy: -1.508 local terms energy: -205.987707 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -481.057157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.057157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.057157 (E_RNA) where: Base-Base interactions energy: -279.896 where: short stacking energy: -138.141 Base-Backbone interact. energy: -0.536 local terms energy: -200.625390 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -32.359 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: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -474.059693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.059693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.059693 (E_RNA) where: Base-Base interactions energy: -316.564 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.977 local terms energy: -156.518061 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -25.590 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: 127 Temperature: 1.300000 Total energy: -258.133630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.133630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.133630 (E_RNA) where: Base-Base interactions energy: -115.231 where: short stacking energy: -80.466 Base-Backbone interact. energy: 0.770 local terms energy: -143.672300 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -8.413 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: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -195.650577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.650577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.650577 (E_RNA) where: Base-Base interactions energy: -64.965 where: short stacking energy: -64.003 Base-Backbone interact. energy: -0.504 local terms energy: -130.181394 where: bonds (distance) C4'-P energy: -53.860 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -13.558 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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -785.388283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.388283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.388283 (E_RNA) where: Base-Base interactions energy: -539.983 where: short stacking energy: -228.925 Base-Backbone interact. energy: -1.861 local terms energy: -243.544774 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -743.784193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.784193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.784193 (E_RNA) where: Base-Base interactions energy: -508.826 where: short stacking energy: -211.149 Base-Backbone interact. energy: -1.874 local terms energy: -233.084111 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -743.652937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.652937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.652937 (E_RNA) where: Base-Base interactions energy: -500.265 where: short stacking energy: -233.351 Base-Backbone interact. energy: -0.232 local terms energy: -243.156393 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -69.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -664.433025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.433025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.433025 (E_RNA) where: Base-Base interactions energy: -452.073 where: short stacking energy: -190.151 Base-Backbone interact. energy: 2.803 local terms energy: -215.162916 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -51.485 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: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -592.583509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.583509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583509 (E_RNA) where: Base-Base interactions energy: -384.928 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.792 local terms energy: -206.863940 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -599.803796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803796 (E_RNA) where: Base-Base interactions energy: -396.510 where: short stacking energy: -183.515 Base-Backbone interact. energy: 1.022 local terms energy: -204.315388 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.713 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: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -554.177951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.177951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.177951 (E_RNA) where: Base-Base interactions energy: -369.570 where: short stacking energy: -169.450 Base-Backbone interact. energy: 0.677 local terms energy: -185.284729 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -40.699 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -452.429523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.429523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.429523 (E_RNA) where: Base-Base interactions energy: -287.924 where: short stacking energy: -121.215 Base-Backbone interact. energy: -1.078 local terms energy: -163.428004 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -26.851 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: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -218.779592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.779592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.779592 (E_RNA) where: Base-Base interactions energy: -83.979 where: short stacking energy: -63.086 Base-Backbone interact. energy: -0.045 local terms energy: -134.755278 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: 7.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -259.016383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.016383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.016383 (E_RNA) where: Base-Base interactions energy: -125.151 where: short stacking energy: -68.087 Base-Backbone interact. energy: 1.469 local terms energy: -135.334347 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -787.240059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.240059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.240059 (E_RNA) where: Base-Base interactions energy: -543.645 where: short stacking energy: -229.264 Base-Backbone interact. energy: -0.976 local terms energy: -242.618913 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -66.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -775.481489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.481489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.481489 (E_RNA) where: Base-Base interactions energy: -523.039 where: short stacking energy: -234.516 Base-Backbone interact. energy: -1.701 local terms energy: -250.740987 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -73.637 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: 129 Temperature: 1.000000 Total energy: -715.738705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.738705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.738705 (E_RNA) where: Base-Base interactions energy: -493.713 where: short stacking energy: -215.095 Base-Backbone interact. energy: -2.028 local terms energy: -219.997716 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -55.277 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: 129 Temperature: 1.050000 Total energy: -689.507318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.507318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.507318 (E_RNA) where: Base-Base interactions energy: -476.784 where: short stacking energy: -206.848 Base-Backbone interact. energy: 4.803 local terms energy: -217.526469 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -56.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -568.275077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.275077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.275077 (E_RNA) where: Base-Base interactions energy: -359.746 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.824 local terms energy: -207.704657 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -597.917369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.917369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.917369 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -176.888 Base-Backbone interact. energy: -0.304 local terms energy: -206.756771 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -548.135693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.135693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.135693 (E_RNA) where: Base-Base interactions energy: -344.668 where: short stacking energy: -156.604 Base-Backbone interact. energy: -1.261 local terms energy: -202.206275 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -39.327 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: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -274.918319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.918319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.918319 (E_RNA) where: Base-Base interactions energy: -124.951 where: short stacking energy: -82.242 Base-Backbone interact. energy: -0.041 local terms energy: -149.925672 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -462.487325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.487325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.487325 (E_RNA) where: Base-Base interactions energy: -274.572 where: short stacking energy: -132.682 Base-Backbone interact. energy: -0.423 local terms energy: -187.492090 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -39.370 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: 129 Temperature: 1.350000 Total energy: -240.985258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.985258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.985258 (E_RNA) where: Base-Base interactions energy: -101.045 where: short stacking energy: -47.554 Base-Backbone interact. energy: -1.329 local terms energy: -138.610861 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: 2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -795.982137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.982137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.982137 (E_RNA) where: Base-Base interactions energy: -547.311 where: short stacking energy: -236.488 Base-Backbone interact. energy: -1.152 local terms energy: -247.519108 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -773.606184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.606184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.606184 (E_RNA) where: Base-Base interactions energy: -529.871 where: short stacking energy: -235.365 Base-Backbone interact. energy: -1.285 local terms energy: -242.450651 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -75.032 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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -719.648401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.648401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.648401 (E_RNA) where: Base-Base interactions energy: -495.764 where: short stacking energy: -216.130 Base-Backbone interact. energy: 3.693 local terms energy: -227.577879 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -59.254 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: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -698.481058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.481058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.481058 (E_RNA) where: Base-Base interactions energy: -484.980 where: short stacking energy: -199.033 Base-Backbone interact. energy: 0.345 local terms energy: -213.846536 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -55.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -575.419666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.419666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.419666 (E_RNA) where: Base-Base interactions energy: -373.713 where: short stacking energy: -171.867 Base-Backbone interact. energy: -1.881 local terms energy: -199.825269 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -589.240954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.240954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.240954 (E_RNA) where: Base-Base interactions energy: -385.089 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.058 local terms energy: -204.093463 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -518.165651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.165651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.165651 (E_RNA) where: Base-Base interactions energy: -343.528 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.586 local terms energy: -174.052319 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -42.148 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: 130 Temperature: 1.250000 Total energy: -302.947424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.947424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.947424 (E_RNA) where: Base-Base interactions energy: -166.174 where: short stacking energy: -99.797 Base-Backbone interact. energy: -0.503 local terms energy: -136.270057 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -436.049159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.049159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.049159 (E_RNA) where: Base-Base interactions energy: -262.249 where: short stacking energy: -139.734 Base-Backbone interact. energy: 1.693 local terms energy: -175.493445 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -28.988 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -218.767446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.767446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767446 (E_RNA) where: Base-Base interactions energy: -96.402 where: short stacking energy: -52.813 Base-Backbone interact. energy: -0.856 local terms energy: -121.508849 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: 9.674 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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -798.975348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.975348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.975348 (E_RNA) where: Base-Base interactions energy: -555.263 where: short stacking energy: -230.144 Base-Backbone interact. energy: -0.576 local terms energy: -243.136415 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -64.415 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: 131 Temperature: 0.950000 Total energy: -765.777785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.777785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.777785 (E_RNA) where: Base-Base interactions energy: -518.948 where: short stacking energy: -232.521 Base-Backbone interact. energy: -1.108 local terms energy: -245.722368 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -72.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -704.358233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.358233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.358233 (E_RNA) where: Base-Base interactions energy: -473.051 where: short stacking energy: -221.149 Base-Backbone interact. energy: -1.784 local terms energy: -229.524018 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -64.918 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -678.958384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.958384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.958384 (E_RNA) where: Base-Base interactions energy: -455.536 where: short stacking energy: -186.730 Base-Backbone interact. energy: 0.005 local terms energy: -223.427410 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -611.979689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.979689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.979689 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -177.071 Base-Backbone interact. energy: -1.083 local terms energy: -223.794392 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -55.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -579.997942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.997942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.997942 (E_RNA) where: Base-Base interactions energy: -393.077 where: short stacking energy: -174.309 Base-Backbone interact. energy: -1.301 local terms energy: -185.620386 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -529.164651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.164651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.164651 (E_RNA) where: Base-Base interactions energy: -319.365 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.891 local terms energy: -208.908670 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -468.782000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.782000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.782000 (E_RNA) where: Base-Base interactions energy: -283.188 where: short stacking energy: -138.147 Base-Backbone interact. energy: -0.234 local terms energy: -185.359720 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -324.006723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.006723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.006723 (E_RNA) where: Base-Base interactions energy: -166.959 where: short stacking energy: -103.228 Base-Backbone interact. energy: -1.381 local terms energy: -155.665894 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -198.582838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.582838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.582838 (E_RNA) where: Base-Base interactions energy: -85.749 where: short stacking energy: -56.588 Base-Backbone interact. energy: -1.532 local terms energy: -111.301756 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: 5.860 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: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -781.837722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.837722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.837722 (E_RNA) where: Base-Base interactions energy: -533.620 where: short stacking energy: -221.689 Base-Backbone interact. energy: -1.589 local terms energy: -246.628723 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -746.995150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.995150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.995150 (E_RNA) where: Base-Base interactions energy: -509.359 where: short stacking energy: -224.947 Base-Backbone interact. energy: -0.922 local terms energy: -236.714200 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -73.462 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -703.614939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.614939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.614939 (E_RNA) where: Base-Base interactions energy: -480.764 where: short stacking energy: -216.530 Base-Backbone interact. energy: -1.902 local terms energy: -220.948174 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -27.891 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -666.902529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.902529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.902529 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -178.131 Base-Backbone interact. energy: 0.409 local terms energy: -224.645312 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -612.533404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.533404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533404 (E_RNA) where: Base-Base interactions energy: -417.870 where: short stacking energy: -160.495 Base-Backbone interact. energy: -1.272 local terms energy: -193.391882 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -556.859507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.859507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.859507 (E_RNA) where: Base-Base interactions energy: -367.717 where: short stacking energy: -177.003 Base-Backbone interact. energy: 0.509 local terms energy: -189.651528 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -28.620 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: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -550.728736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.728736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.728736 (E_RNA) where: Base-Base interactions energy: -373.145 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.177 local terms energy: -177.407681 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -478.311806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.311806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.311806 (E_RNA) where: Base-Base interactions energy: -296.221 where: short stacking energy: -136.423 Base-Backbone interact. energy: -1.432 local terms energy: -180.659305 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -209.237697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.237697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.237697 (E_RNA) where: Base-Base interactions energy: -72.641 where: short stacking energy: -67.027 Base-Backbone interact. energy: 2.486 local terms energy: -139.083294 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -250.368340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.368340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.368340 (E_RNA) where: Base-Base interactions energy: -126.703 where: short stacking energy: -61.911 Base-Backbone interact. energy: -1.033 local terms energy: -122.632881 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: 3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -796.779492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.779492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.779492 (E_RNA) where: Base-Base interactions energy: -560.447 where: short stacking energy: -231.846 Base-Backbone interact. energy: -0.084 local terms energy: -236.249112 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -726.091886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.091886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.091886 (E_RNA) where: Base-Base interactions energy: -492.494 where: short stacking energy: -239.762 Base-Backbone interact. energy: -0.904 local terms energy: -232.693955 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -28.932 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: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -723.264190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.264190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.264190 (E_RNA) where: Base-Base interactions energy: -487.992 where: short stacking energy: -212.700 Base-Backbone interact. energy: -0.375 local terms energy: -234.897892 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -67.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -651.216293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.216293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.216293 (E_RNA) where: Base-Base interactions energy: -442.952 where: short stacking energy: -200.056 Base-Backbone interact. energy: -1.783 local terms energy: -206.480930 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -48.776 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -635.862791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.862791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.862791 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -176.359 Base-Backbone interact. energy: -2.837 local terms energy: -215.009447 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -52.218 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -598.763013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.763013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.763013 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -170.797 Base-Backbone interact. energy: 4.800 local terms energy: -199.572720 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -537.762633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.762633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.762633 (E_RNA) where: Base-Base interactions energy: -344.254 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.664 local terms energy: -192.844170 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -48.046 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: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -430.355545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.355545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.355545 (E_RNA) where: Base-Base interactions energy: -266.191 where: short stacking energy: -132.011 Base-Backbone interact. energy: -0.391 local terms energy: -163.773532 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -246.755761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.755761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.755761 (E_RNA) where: Base-Base interactions energy: -115.264 where: short stacking energy: -72.424 Base-Backbone interact. energy: 2.502 local terms energy: -133.994261 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -206.721568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.721568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.721568 (E_RNA) where: Base-Base interactions energy: -67.201 where: short stacking energy: -61.131 Base-Backbone interact. energy: 0.511 local terms energy: -140.031591 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -782.515138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.515138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.515138 (E_RNA) where: Base-Base interactions energy: -547.467 where: short stacking energy: -222.837 Base-Backbone interact. energy: -2.357 local terms energy: -232.690994 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -61.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -703.769272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.769272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.769272 (E_RNA) where: Base-Base interactions energy: -468.952 where: short stacking energy: -220.724 Base-Backbone interact. energy: -1.023 local terms energy: -233.794663 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -66.657 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: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -735.868426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.868426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.868426 (E_RNA) where: Base-Base interactions energy: -489.195 where: short stacking energy: -221.297 Base-Backbone interact. energy: -1.793 local terms energy: -244.880021 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -73.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -658.547758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.547758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.547758 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -180.286 Base-Backbone interact. energy: -0.283 local terms energy: -224.751480 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -50.550 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -625.898034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.898034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.898034 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -179.724 Base-Backbone interact. energy: -1.292 local terms energy: -203.054882 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -47.696 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -605.279570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.279570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.279570 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -183.917 Base-Backbone interact. energy: -2.172 local terms energy: -183.042035 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -474.449388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.449388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.449388 (E_RNA) where: Base-Base interactions energy: -289.307 where: short stacking energy: -153.447 Base-Backbone interact. energy: -1.637 local terms energy: -183.505416 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -37.431 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -512.444327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.444327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444327 (E_RNA) where: Base-Base interactions energy: -328.161 where: short stacking energy: -151.931 Base-Backbone interact. energy: 0.341 local terms energy: -184.624058 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -221.481458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.481458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.481458 (E_RNA) where: Base-Base interactions energy: -77.341 where: short stacking energy: -74.103 Base-Backbone interact. energy: -0.445 local terms energy: -143.695191 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -210.846058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.846058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.846058 (E_RNA) where: Base-Base interactions energy: -101.330 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.666 local terms energy: -108.849554 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: 9.444 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: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -789.202814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.202814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.202814 (E_RNA) where: Base-Base interactions energy: -560.236 where: short stacking energy: -236.665 Base-Backbone interact. energy: -0.969 local terms energy: -227.997821 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -63.331 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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -736.985923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.985923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.985923 (E_RNA) where: Base-Base interactions energy: -503.172 where: short stacking energy: -232.835 Base-Backbone interact. energy: 0.383 local terms energy: -234.197399 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -72.697 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: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -694.762584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.762584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.762584 (E_RNA) where: Base-Base interactions energy: -459.431 where: short stacking energy: -207.293 Base-Backbone interact. energy: -1.726 local terms energy: -233.605338 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -57.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -654.770948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.770948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.770948 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -200.789 Base-Backbone interact. energy: 0.227 local terms energy: -214.072540 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -60.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -651.697529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.697529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.697529 (E_RNA) where: Base-Base interactions energy: -438.597 where: short stacking energy: -179.678 Base-Backbone interact. energy: -1.299 local terms energy: -211.802506 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -23.292 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: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -623.673514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.673514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.673514 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -182.562 Base-Backbone interact. energy: -0.673 local terms energy: -209.378128 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -40.646 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: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -504.822185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.822185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.822185 (E_RNA) where: Base-Base interactions energy: -328.061 where: short stacking energy: -165.080 Base-Backbone interact. energy: -1.121 local terms energy: -175.640167 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -490.505729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.505729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.505729 (E_RNA) where: Base-Base interactions energy: -320.117 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.818 local terms energy: -169.570625 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -224.070874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.070874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.070874 (E_RNA) where: Base-Base interactions energy: -92.319 where: short stacking energy: -69.169 Base-Backbone interact. energy: -0.690 local terms energy: -131.062412 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: 0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -211.189238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.189238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.189238 (E_RNA) where: Base-Base interactions energy: -86.422 where: short stacking energy: -73.155 Base-Backbone interact. energy: -0.518 local terms energy: -124.249163 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -782.046767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.046767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.046767 (E_RNA) where: Base-Base interactions energy: -547.452 where: short stacking energy: -225.645 Base-Backbone interact. energy: 1.012 local terms energy: -235.606000 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -63.566 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -755.096113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.096113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.096113 (E_RNA) where: Base-Base interactions energy: -511.394 where: short stacking energy: -231.804 Base-Backbone interact. energy: -0.852 local terms energy: -242.850448 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -31.729 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: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -677.810652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.810652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.810652 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -217.441 Base-Backbone interact. energy: 0.266 local terms energy: -240.635829 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -64.088 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: 136 Temperature: 1.050000 Total energy: -665.073535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.073535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.073535 (E_RNA) where: Base-Base interactions energy: -447.149 where: short stacking energy: -200.074 Base-Backbone interact. energy: -1.193 local terms energy: -216.730896 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -57.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -666.629937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.629937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.629937 (E_RNA) where: Base-Base interactions energy: -456.426 where: short stacking energy: -205.222 Base-Backbone interact. energy: -0.092 local terms energy: -210.112232 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -625.748272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.748272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.748272 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.621 local terms energy: -202.077752 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -524.784709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.784709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.784709 (E_RNA) where: Base-Base interactions energy: -326.041 where: short stacking energy: -144.791 Base-Backbone interact. energy: -2.699 local terms energy: -196.045482 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -472.030034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.030034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.030034 (E_RNA) where: Base-Base interactions energy: -292.095 where: short stacking energy: -144.905 Base-Backbone interact. energy: -0.810 local terms energy: -179.124758 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -235.418289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.418289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.418289 (E_RNA) where: Base-Base interactions energy: -88.260 where: short stacking energy: -62.710 Base-Backbone interact. energy: 0.025 local terms energy: -147.183921 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -241.961235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.961235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.961235 (E_RNA) where: Base-Base interactions energy: -117.889 where: short stacking energy: -71.605 Base-Backbone interact. energy: 2.584 local terms energy: -126.656782 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -4.090 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: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -787.688081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.688081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.688081 (E_RNA) where: Base-Base interactions energy: -554.396 where: short stacking energy: -234.487 Base-Backbone interact. energy: -1.293 local terms energy: -231.998785 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -727.106450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.106450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.106450 (E_RNA) where: Base-Base interactions energy: -485.721 where: short stacking energy: -222.088 Base-Backbone interact. energy: 0.536 local terms energy: -241.921633 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -64.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -685.990630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.990630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.990630 (E_RNA) where: Base-Base interactions energy: -444.460 where: short stacking energy: -217.073 Base-Backbone interact. energy: -0.964 local terms energy: -240.567492 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -59.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -677.825205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.825205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.825205 (E_RNA) where: Base-Base interactions energy: -463.436 where: short stacking energy: -209.058 Base-Backbone interact. energy: -0.199 local terms energy: -214.190123 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -31.662 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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -638.496159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.496159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.496159 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -190.017 Base-Backbone interact. energy: 1.541 local terms energy: -208.333300 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -661.457918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.457918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.457918 (E_RNA) where: Base-Base interactions energy: -465.384 where: short stacking energy: -183.398 Base-Backbone interact. energy: -1.590 local terms energy: -194.484497 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -52.116 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -527.878523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.878523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.878523 (E_RNA) where: Base-Base interactions energy: -331.101 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.432 local terms energy: -196.345384 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -476.834638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.834638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.834638 (E_RNA) where: Base-Base interactions energy: -315.063 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.673 local terms energy: -161.098857 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -228.522565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.522565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.522565 (E_RNA) where: Base-Base interactions energy: -82.178 where: short stacking energy: -80.404 Base-Backbone interact. energy: 1.139 local terms energy: -147.483202 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -197.243512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.243512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.243512 (E_RNA) where: Base-Base interactions energy: -68.858 where: short stacking energy: -61.407 Base-Backbone interact. energy: 1.543 local terms energy: -129.928922 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: 6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -778.259162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.259162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.259162 (E_RNA) where: Base-Base interactions energy: -551.866 where: short stacking energy: -239.948 Base-Backbone interact. energy: -1.345 local terms energy: -225.047782 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -59.770 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -720.638692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.638692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.638692 (E_RNA) where: Base-Base interactions energy: -476.620 where: short stacking energy: -214.194 Base-Backbone interact. energy: -1.985 local terms energy: -242.034250 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -35.676 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: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -674.880141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.880141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.880141 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -182.872 Base-Backbone interact. energy: -1.431 local terms energy: -228.657616 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -49.521 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -665.461800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.461800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.461800 (E_RNA) where: Base-Base interactions energy: -424.052 where: short stacking energy: -195.657 Base-Backbone interact. energy: -1.186 local terms energy: -240.223631 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -40.037 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: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -655.312078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.312078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.312078 (E_RNA) where: Base-Base interactions energy: -445.128 where: short stacking energy: -191.031 Base-Backbone interact. energy: -0.427 local terms energy: -209.756767 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -639.258914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.258914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.258914 (E_RNA) where: Base-Base interactions energy: -434.038 where: short stacking energy: -165.843 Base-Backbone interact. energy: 0.085 local terms energy: -205.305565 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -31.218 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: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -496.605570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.605570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.605570 (E_RNA) where: Base-Base interactions energy: -315.812 where: short stacking energy: -136.975 Base-Backbone interact. energy: 0.479 local terms energy: -181.271941 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -496.819975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.819975 (E_RNA) where: Base-Base interactions energy: -301.593 where: short stacking energy: -146.144 Base-Backbone interact. energy: -1.053 local terms energy: -194.174431 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -220.713999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.713999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.713999 (E_RNA) where: Base-Base interactions energy: -92.163 where: short stacking energy: -83.026 Base-Backbone interact. energy: -1.122 local terms energy: -127.428421 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -226.656038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.656038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.656038 (E_RNA) where: Base-Base interactions energy: -104.017 where: short stacking energy: -69.196 Base-Backbone interact. energy: 0.490 local terms energy: -123.128899 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: 5.776 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -783.320456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.320456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.320456 (E_RNA) where: Base-Base interactions energy: -540.400 where: short stacking energy: -222.346 Base-Backbone interact. energy: -1.060 local terms energy: -241.861087 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -65.633 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: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -707.225097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.225097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.225097 (E_RNA) where: Base-Base interactions energy: -485.183 where: short stacking energy: -229.429 Base-Backbone interact. energy: 1.084 local terms energy: -223.125986 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -720.992024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.992024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.992024 (E_RNA) where: Base-Base interactions energy: -488.221 where: short stacking energy: -213.159 Base-Backbone interact. energy: -2.295 local terms energy: -230.475696 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -59.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -662.414508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.414508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.414508 (E_RNA) where: Base-Base interactions energy: -439.637 where: short stacking energy: -203.927 Base-Backbone interact. energy: -0.801 local terms energy: -221.976818 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -53.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -653.463975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.463975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.463975 (E_RNA) where: Base-Base interactions energy: -438.666 where: short stacking energy: -188.727 Base-Backbone interact. energy: -0.080 local terms energy: -214.717970 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -615.695683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.695683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.695683 (E_RNA) where: Base-Base interactions energy: -411.527 where: short stacking energy: -157.737 Base-Backbone interact. energy: -1.067 local terms energy: -203.101573 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -37.836 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -503.462138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.462138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.462138 (E_RNA) where: Base-Base interactions energy: -320.160 where: short stacking energy: -144.453 Base-Backbone interact. energy: -1.479 local terms energy: -181.823172 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -470.052092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.052092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.052092 (E_RNA) where: Base-Base interactions energy: -298.297 where: short stacking energy: -145.666 Base-Backbone interact. energy: 1.121 local terms energy: -172.876587 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -271.526058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.526058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.526058 (E_RNA) where: Base-Base interactions energy: -118.184 where: short stacking energy: -67.494 Base-Backbone interact. energy: -1.325 local terms energy: -152.016812 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -228.939157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.939157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.939157 (E_RNA) where: Base-Base interactions energy: -90.794 where: short stacking energy: -57.152 Base-Backbone interact. energy: -1.206 local terms energy: -136.939145 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: 2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -779.988151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.988151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.988151 (E_RNA) where: Base-Base interactions energy: -533.916 where: short stacking energy: -218.300 Base-Backbone interact. energy: -0.912 local terms energy: -245.160557 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -64.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -711.792812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.792812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.792812 (E_RNA) where: Base-Base interactions energy: -487.637 where: short stacking energy: -208.630 Base-Backbone interact. energy: -1.307 local terms energy: -222.848383 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -61.094 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: 140 Temperature: 1.000000 Total energy: -721.708535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.708535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.708535 (E_RNA) where: Base-Base interactions energy: -491.890 where: short stacking energy: -217.054 Base-Backbone interact. energy: -2.120 local terms energy: -227.698535 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -61.548 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: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -650.072671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.072671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.072671 (E_RNA) where: Base-Base interactions energy: -433.168 where: short stacking energy: -191.070 Base-Backbone interact. energy: 0.265 local terms energy: -217.169192 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -632.049379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.049379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.049379 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -176.506 Base-Backbone interact. energy: 0.278 local terms energy: -202.008847 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -612.927619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.927619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.927619 (E_RNA) where: Base-Base interactions energy: -399.800 where: short stacking energy: -183.144 Base-Backbone interact. energy: 0.257 local terms energy: -213.384016 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -58.620 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: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -506.768003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.768003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.768003 (E_RNA) where: Base-Base interactions energy: -331.209 where: short stacking energy: -167.551 Base-Backbone interact. energy: 2.665 local terms energy: -178.223771 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -416.784110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.784110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.784110 (E_RNA) where: Base-Base interactions energy: -262.876 where: short stacking energy: -131.512 Base-Backbone interact. energy: -0.281 local terms energy: -153.626657 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -281.449303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.449303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.449303 (E_RNA) where: Base-Base interactions energy: -141.799 where: short stacking energy: -86.582 Base-Backbone interact. energy: -1.268 local terms energy: -138.381855 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -12.341 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: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -203.933235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.933235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.933235 (E_RNA) where: Base-Base interactions energy: -64.025 where: short stacking energy: -57.144 Base-Backbone interact. energy: 0.495 local terms energy: -140.402805 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -770.225309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.225309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.225309 (E_RNA) where: Base-Base interactions energy: -519.042 where: short stacking energy: -218.873 Base-Backbone interact. energy: -1.633 local terms energy: -249.549636 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -63.077 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -726.910820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.910820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.910820 (E_RNA) where: Base-Base interactions energy: -484.955 where: short stacking energy: -228.659 Base-Backbone interact. energy: -2.832 local terms energy: -239.124180 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -63.284 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: 141 Temperature: 1.000000 Total energy: -724.111406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.111406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.111406 (E_RNA) where: Base-Base interactions energy: -497.265 where: short stacking energy: -210.183 Base-Backbone interact. energy: 0.696 local terms energy: -227.542073 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -648.647265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.647265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.647265 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -203.455 Base-Backbone interact. energy: -0.961 local terms energy: -229.242643 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -635.794728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.794728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.794728 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -171.279 Base-Backbone interact. energy: 0.434 local terms energy: -199.131999 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -594.908902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.908902 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -174.701 Base-Backbone interact. energy: -0.962 local terms energy: -198.597309 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -532.528354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.528354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.528354 (E_RNA) where: Base-Base interactions energy: -332.813 where: short stacking energy: -169.015 Base-Backbone interact. energy: -1.467 local terms energy: -198.247952 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -425.623124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.623124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.623124 (E_RNA) where: Base-Base interactions energy: -256.715 where: short stacking energy: -117.228 Base-Backbone interact. energy: -0.359 local terms energy: -168.549338 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -249.223687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.223687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.223687 (E_RNA) where: Base-Base interactions energy: -117.738 where: short stacking energy: -74.587 Base-Backbone interact. energy: 3.073 local terms energy: -134.559353 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -0.948 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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -249.477977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.477977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.477977 (E_RNA) where: Base-Base interactions energy: -106.320 where: short stacking energy: -88.520 Base-Backbone interact. energy: 0.285 local terms energy: -143.442516 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -743.361743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.361743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.361743 (E_RNA) where: Base-Base interactions energy: -505.744 where: short stacking energy: -244.093 Base-Backbone interact. energy: -1.990 local terms energy: -235.627776 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -768.370926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.370926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.370926 (E_RNA) where: Base-Base interactions energy: -519.648 where: short stacking energy: -237.214 Base-Backbone interact. energy: -1.935 local terms energy: -246.788532 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -64.532 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: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -735.125724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.125724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.125724 (E_RNA) where: Base-Base interactions energy: -504.789 where: short stacking energy: -220.296 Base-Backbone interact. energy: -0.309 local terms energy: -230.028521 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -65.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -674.335885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.335885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.335885 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -202.123 Base-Backbone interact. energy: 2.663 local terms energy: -241.118639 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -637.378316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.378316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.378316 (E_RNA) where: Base-Base interactions energy: -439.327 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.389 local terms energy: -197.662802 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -39.421 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: 142 Temperature: 1.150000 Total energy: -616.539452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.539452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.539452 (E_RNA) where: Base-Base interactions energy: -405.200 where: short stacking energy: -193.169 Base-Backbone interact. energy: 0.858 local terms energy: -212.197432 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -502.653115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.653115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.653115 (E_RNA) where: Base-Base interactions energy: -303.073 where: short stacking energy: -143.046 Base-Backbone interact. energy: 0.400 local terms energy: -199.980207 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -404.039070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.039070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.039070 (E_RNA) where: Base-Base interactions energy: -244.379 where: short stacking energy: -105.336 Base-Backbone interact. energy: -0.524 local terms energy: -159.136448 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -253.718428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.718428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.718428 (E_RNA) where: Base-Base interactions energy: -114.339 where: short stacking energy: -60.829 Base-Backbone interact. energy: -0.888 local terms energy: -138.491601 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: 4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -199.565372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.565372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.565372 (E_RNA) where: Base-Base interactions energy: -72.501 where: short stacking energy: -65.714 Base-Backbone interact. energy: -0.443 local terms energy: -126.621256 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: 4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -762.271921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.271921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.271921 (E_RNA) where: Base-Base interactions energy: -509.070 where: short stacking energy: -226.033 Base-Backbone interact. energy: -3.358 local terms energy: -249.844089 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -759.994328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.994328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.994328 (E_RNA) where: Base-Base interactions energy: -526.018 where: short stacking energy: -230.216 Base-Backbone interact. energy: -0.841 local terms energy: -233.135924 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -62.535 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: 143 Temperature: 1.000000 Total energy: -745.977481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.977481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.977481 (E_RNA) where: Base-Base interactions energy: -502.366 where: short stacking energy: -228.353 Base-Backbone interact. energy: -0.278 local terms energy: -243.334225 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -68.653 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: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -644.969451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.969451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.969451 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -200.061 Base-Backbone interact. energy: -1.103 local terms energy: -229.724054 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -61.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -621.261651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.261651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.261651 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -171.699 Base-Backbone interact. energy: 0.168 local terms energy: -198.202298 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -593.465855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.465855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.465855 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -175.623 Base-Backbone interact. energy: -0.507 local terms energy: -195.677942 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -484.439641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.439641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.439641 (E_RNA) where: Base-Base interactions energy: -295.010 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.231 local terms energy: -189.198502 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -40.128 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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -405.020649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.020649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.020649 (E_RNA) where: Base-Base interactions energy: -240.264 where: short stacking energy: -124.894 Base-Backbone interact. energy: 0.587 local terms energy: -165.344135 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -245.744314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.744314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.744314 (E_RNA) where: Base-Base interactions energy: -118.773 where: short stacking energy: -71.161 Base-Backbone interact. energy: 0.098 local terms energy: -127.069599 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: 6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -217.496024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.496024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.496024 (E_RNA) where: Base-Base interactions energy: -109.627 where: short stacking energy: -58.365 Base-Backbone interact. energy: -0.910 local terms energy: -106.959226 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: 7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -782.497140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.497140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.497140 (E_RNA) where: Base-Base interactions energy: -538.933 where: short stacking energy: -220.481 Base-Backbone interact. energy: -0.906 local terms energy: -242.658684 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -68.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -747.364999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.364999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.364999 (E_RNA) where: Base-Base interactions energy: -520.938 where: short stacking energy: -213.166 Base-Backbone interact. energy: -1.624 local terms energy: -224.803065 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -57.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -738.277260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.277260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.277260 (E_RNA) where: Base-Base interactions energy: -508.748 where: short stacking energy: -227.018 Base-Backbone interact. energy: -0.952 local terms energy: -228.577175 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -65.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -647.226565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.226565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.226565 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -186.132 Base-Backbone interact. energy: 0.083 local terms energy: -218.628505 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -619.845922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.845922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.845922 (E_RNA) where: Base-Base interactions energy: -413.014 where: short stacking energy: -194.436 Base-Backbone interact. energy: -0.482 local terms energy: -206.349915 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -52.485 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: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -597.656553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.656553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656553 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -172.433 Base-Backbone interact. energy: 1.429 local terms energy: -173.897197 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -466.499558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.499558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.499558 (E_RNA) where: Base-Base interactions energy: -282.149 where: short stacking energy: -126.469 Base-Backbone interact. energy: -0.982 local terms energy: -183.368446 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -395.352649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.352649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.352649 (E_RNA) where: Base-Base interactions energy: -224.672 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.565 local terms energy: -170.115459 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -250.194967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.194967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.194967 (E_RNA) where: Base-Base interactions energy: -107.541 where: short stacking energy: -74.422 Base-Backbone interact. energy: -0.873 local terms energy: -141.780529 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -216.023720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.023720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.023720 (E_RNA) where: Base-Base interactions energy: -81.383 where: short stacking energy: -48.167 Base-Backbone interact. energy: -0.856 local terms energy: -133.784181 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: 0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -776.411917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.411917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.411917 (E_RNA) where: Base-Base interactions energy: -530.003 where: short stacking energy: -221.525 Base-Backbone interact. energy: -1.117 local terms energy: -245.291754 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -67.520 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: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -746.668272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.668272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.668272 (E_RNA) where: Base-Base interactions energy: -509.384 where: short stacking energy: -235.349 Base-Backbone interact. energy: -0.764 local terms energy: -236.520731 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -711.543164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.543164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.543164 (E_RNA) where: Base-Base interactions energy: -497.481 where: short stacking energy: -212.912 Base-Backbone interact. energy: -3.632 local terms energy: -210.430498 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -659.021555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.021555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.021555 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -189.103 Base-Backbone interact. energy: -0.227 local terms energy: -222.941433 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -56.004 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: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -641.434279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.434279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.434279 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -193.244 Base-Backbone interact. energy: -0.763 local terms energy: -219.508741 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -56.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -592.626192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.626192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626192 (E_RNA) where: Base-Base interactions energy: -400.919 where: short stacking energy: -161.859 Base-Backbone interact. energy: -1.753 local terms energy: -189.954266 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -36.916 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: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -492.601820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.601820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.601820 (E_RNA) where: Base-Base interactions energy: -318.982 where: short stacking energy: -156.646 Base-Backbone interact. energy: 0.214 local terms energy: -173.834183 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -359.801021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.801021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.801021 (E_RNA) where: Base-Base interactions energy: -216.847 where: short stacking energy: -120.902 Base-Backbone interact. energy: 0.798 local terms energy: -143.752105 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -213.279999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.279999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.279999 (E_RNA) where: Base-Base interactions energy: -78.894 where: short stacking energy: -68.820 Base-Backbone interact. energy: 0.696 local terms energy: -135.081524 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -23.299 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: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -201.506901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.506901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.506901 (E_RNA) where: Base-Base interactions energy: -81.920 where: short stacking energy: -51.671 Base-Backbone interact. energy: -0.788 local terms energy: -118.798613 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: 11.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -778.583945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.583945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.583945 (E_RNA) where: Base-Base interactions energy: -532.016 where: short stacking energy: -224.033 Base-Backbone interact. energy: -1.386 local terms energy: -245.181578 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -64.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -749.163550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.163550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.163550 (E_RNA) where: Base-Base interactions energy: -511.882 where: short stacking energy: -223.674 Base-Backbone interact. energy: -1.246 local terms energy: -236.035425 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -61.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -729.460637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.460637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.460637 (E_RNA) where: Base-Base interactions energy: -499.933 where: short stacking energy: -209.387 Base-Backbone interact. energy: -0.925 local terms energy: -228.603115 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -55.636 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -675.338682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.338682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.338682 (E_RNA) where: Base-Base interactions energy: -459.377 where: short stacking energy: -194.583 Base-Backbone interact. energy: 0.614 local terms energy: -216.575594 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -60.325 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: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -618.541340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.541340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.541340 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -168.461 Base-Backbone interact. energy: -1.368 local terms energy: -192.597481 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -580.418172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.418172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.418172 (E_RNA) where: Base-Base interactions energy: -375.290 where: short stacking energy: -163.739 Base-Backbone interact. energy: 1.467 local terms energy: -206.594711 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -494.482720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.482720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.482720 (E_RNA) where: Base-Base interactions energy: -317.331 where: short stacking energy: -148.701 Base-Backbone interact. energy: -3.215 local terms energy: -173.937004 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -26.613 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: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -359.950612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.950612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.950612 (E_RNA) where: Base-Base interactions energy: -208.854 where: short stacking energy: -108.873 Base-Backbone interact. energy: -0.615 local terms energy: -150.481972 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -217.397196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.397196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.397196 (E_RNA) where: Base-Base interactions energy: -86.178 where: short stacking energy: -79.614 Base-Backbone interact. energy: -0.396 local terms energy: -130.822443 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -214.048474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.048474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.048474 (E_RNA) where: Base-Base interactions energy: -81.254 where: short stacking energy: -60.678 Base-Backbone interact. energy: -0.658 local terms energy: -132.136112 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -6.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -759.828882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.828882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.828882 (E_RNA) where: Base-Base interactions energy: -531.384 where: short stacking energy: -216.186 Base-Backbone interact. energy: -2.103 local terms energy: -226.341820 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -65.244 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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -770.588356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.588356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.588356 (E_RNA) where: Base-Base interactions energy: -522.869 where: short stacking energy: -233.196 Base-Backbone interact. energy: -1.426 local terms energy: -246.292777 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -70.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -700.362895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.362895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.362895 (E_RNA) where: Base-Base interactions energy: -468.628 where: short stacking energy: -194.901 Base-Backbone interact. energy: 1.720 local terms energy: -233.454623 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -58.871 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: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -697.192994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.192994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.192994 (E_RNA) where: Base-Base interactions energy: -477.160 where: short stacking energy: -214.351 Base-Backbone interact. energy: -0.890 local terms energy: -219.142654 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -639.204883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.204883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.204883 (E_RNA) where: Base-Base interactions energy: -447.402 where: short stacking energy: -194.126 Base-Backbone interact. energy: -1.952 local terms energy: -189.850545 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -46.343 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -588.027071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027071 (E_RNA) where: Base-Base interactions energy: -376.960 where: short stacking energy: -178.589 Base-Backbone interact. energy: 0.478 local terms energy: -211.545127 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.860 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: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -519.421645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.421645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.421645 (E_RNA) where: Base-Base interactions energy: -323.541 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.711 local terms energy: -195.169685 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -355.949767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.949767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.949767 (E_RNA) where: Base-Base interactions energy: -199.987 where: short stacking energy: -97.792 Base-Backbone interact. energy: 0.217 local terms energy: -156.180158 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -252.297624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.297624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.297624 (E_RNA) where: Base-Base interactions energy: -105.939 where: short stacking energy: -85.581 Base-Backbone interact. energy: 3.332 local terms energy: -149.690193 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -224.278880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.278880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.278880 (E_RNA) where: Base-Base interactions energy: -81.738 where: short stacking energy: -58.902 Base-Backbone interact. energy: -0.986 local terms energy: -141.554037 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -779.682135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.682135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.682135 (E_RNA) where: Base-Base interactions energy: -520.507 where: short stacking energy: -244.291 Base-Backbone interact. energy: -0.323 local terms energy: -258.852263 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -74.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -759.753693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.753693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.753693 (E_RNA) where: Base-Base interactions energy: -534.158 where: short stacking energy: -218.902 Base-Backbone interact. energy: -0.180 local terms energy: -225.416379 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -62.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -719.417967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.417967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.417967 (E_RNA) where: Base-Base interactions energy: -486.196 where: short stacking energy: -223.150 Base-Backbone interact. energy: -1.185 local terms energy: -232.037186 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -59.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -685.664903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.664903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.664903 (E_RNA) where: Base-Base interactions energy: -465.063 where: short stacking energy: -200.411 Base-Backbone interact. energy: -2.200 local terms energy: -218.401742 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -618.267309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.267309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.267309 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -176.966 Base-Backbone interact. energy: -0.663 local terms energy: -221.052157 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -623.880138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.880138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.880138 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -170.776 Base-Backbone interact. energy: -1.507 local terms energy: -187.666431 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -47.046 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: 148 Temperature: 1.200000 Total energy: -521.617586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.617586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.617586 (E_RNA) where: Base-Base interactions energy: -336.622 where: short stacking energy: -161.281 Base-Backbone interact. energy: -1.692 local terms energy: -183.303630 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -39.892 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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -428.620755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.620755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.620755 (E_RNA) where: Base-Base interactions energy: -259.042 where: short stacking energy: -129.133 Base-Backbone interact. energy: -1.267 local terms energy: -168.311367 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -221.342945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.342945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.342945 (E_RNA) where: Base-Base interactions energy: -72.787 where: short stacking energy: -70.069 Base-Backbone interact. energy: 0.169 local terms energy: -148.725284 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -203.692940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.692940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.692940 (E_RNA) where: Base-Base interactions energy: -76.083 where: short stacking energy: -70.244 Base-Backbone interact. energy: -0.845 local terms energy: -126.764957 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -786.992211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.992211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.992211 (E_RNA) where: Base-Base interactions energy: -530.285 where: short stacking energy: -232.411 Base-Backbone interact. energy: -0.416 local terms energy: -256.291020 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -74.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -737.823616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.823616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.823616 (E_RNA) where: Base-Base interactions energy: -496.413 where: short stacking energy: -203.553 Base-Backbone interact. energy: -2.503 local terms energy: -238.907690 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -55.419 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: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -727.611059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.611059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.611059 (E_RNA) where: Base-Base interactions energy: -509.401 where: short stacking energy: -207.159 Base-Backbone interact. energy: 0.137 local terms energy: -218.347363 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -59.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -675.098233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.098233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.098233 (E_RNA) where: Base-Base interactions energy: -449.260 where: short stacking energy: -194.232 Base-Backbone interact. energy: -1.017 local terms energy: -224.821248 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -58.616 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: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -605.953729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.953729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.953729 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -195.605 Base-Backbone interact. energy: -2.359 local terms energy: -207.537172 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -656.377684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.377684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.377684 (E_RNA) where: Base-Base interactions energy: -463.513 where: short stacking energy: -183.218 Base-Backbone interact. energy: 5.814 local terms energy: -198.678634 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -47.491 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: 149 Temperature: 1.200000 Total energy: -497.263526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.263526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.263526 (E_RNA) where: Base-Base interactions energy: -296.283 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.576 local terms energy: -200.404845 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -32.403 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: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -419.552493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.552493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.552493 (E_RNA) where: Base-Base interactions energy: -253.051 where: short stacking energy: -130.507 Base-Backbone interact. energy: -0.634 local terms energy: -165.867869 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -225.635067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.635067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.635067 (E_RNA) where: Base-Base interactions energy: -87.283 where: short stacking energy: -79.038 Base-Backbone interact. energy: -0.698 local terms energy: -137.654463 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -4.899 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: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -207.690676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.690676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.690676 (E_RNA) where: Base-Base interactions energy: -57.650 where: short stacking energy: -54.844 Base-Backbone interact. energy: -0.722 local terms energy: -149.318656 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -3.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -772.308212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.308212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.308212 (E_RNA) where: Base-Base interactions energy: -518.467 where: short stacking energy: -231.291 Base-Backbone interact. energy: -0.645 local terms energy: -253.196130 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -68.389 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: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -755.632553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.632553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.632553 (E_RNA) where: Base-Base interactions energy: -507.696 where: short stacking energy: -214.670 Base-Backbone interact. energy: -1.367 local terms energy: -246.569405 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -57.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -704.554158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.554158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.554158 (E_RNA) where: Base-Base interactions energy: -478.023 where: short stacking energy: -199.553 Base-Backbone interact. energy: -1.405 local terms energy: -225.126084 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -665.498882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.498882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.498882 (E_RNA) where: Base-Base interactions energy: -444.126 where: short stacking energy: -202.149 Base-Backbone interact. energy: -2.847 local terms energy: -218.525753 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -53.728 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: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -665.757659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.757659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.757659 (E_RNA) where: Base-Base interactions energy: -473.029 where: short stacking energy: -184.769 Base-Backbone interact. energy: -1.712 local terms energy: -191.016136 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -39.924 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: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -617.917296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.917296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.917296 (E_RNA) where: Base-Base interactions energy: -399.526 where: short stacking energy: -181.725 Base-Backbone interact. energy: -0.666 local terms energy: -217.724560 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -48.506 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: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -545.446245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.446245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.446245 (E_RNA) where: Base-Base interactions energy: -351.003 where: short stacking energy: -147.104 Base-Backbone interact. energy: 0.126 local terms energy: -194.569221 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -42.916 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -406.452189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.452189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.452189 (E_RNA) where: Base-Base interactions energy: -228.509 where: short stacking energy: -123.231 Base-Backbone interact. energy: -0.193 local terms energy: -177.749372 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -219.896672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.896672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.896672 (E_RNA) where: Base-Base interactions energy: -81.564 where: short stacking energy: -65.300 Base-Backbone interact. energy: -0.494 local terms energy: -137.838347 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -182.099542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.099542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.099542 (E_RNA) where: Base-Base interactions energy: -50.368 where: short stacking energy: -44.174 Base-Backbone interact. energy: -1.355 local terms energy: -130.375805 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: 11.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -781.880297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.880297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.880297 (E_RNA) where: Base-Base interactions energy: -530.231 where: short stacking energy: -227.809 Base-Backbone interact. energy: -0.539 local terms energy: -251.111165 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -69.389 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -726.328049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.328049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.328049 (E_RNA) where: Base-Base interactions energy: -506.299 where: short stacking energy: -216.169 Base-Backbone interact. energy: -1.699 local terms energy: -218.330799 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -57.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -715.821432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.821432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.821432 (E_RNA) where: Base-Base interactions energy: -493.323 where: short stacking energy: -190.823 Base-Backbone interact. energy: -2.036 local terms energy: -220.462545 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -696.424480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.424480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.424480 (E_RNA) where: Base-Base interactions energy: -500.485 where: short stacking energy: -207.067 Base-Backbone interact. energy: 5.548 local terms energy: -201.488013 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -638.240122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.240122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.240122 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -193.804 Base-Backbone interact. energy: -1.092 local terms energy: -205.820524 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -51.612 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -567.023753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.023753 (E_RNA) where: Base-Base interactions energy: -363.095 where: short stacking energy: -178.749 Base-Backbone interact. energy: -0.678 local terms energy: -203.250606 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -54.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -540.691902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.691902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.691902 (E_RNA) where: Base-Base interactions energy: -365.049 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.953 local terms energy: -174.690114 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -402.655973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.655973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.655973 (E_RNA) where: Base-Base interactions energy: -247.556 where: short stacking energy: -122.732 Base-Backbone interact. energy: 2.731 local terms energy: -157.830731 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -16.485 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: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -215.268071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.268071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.268071 (E_RNA) where: Base-Base interactions energy: -93.160 where: short stacking energy: -62.422 Base-Backbone interact. energy: -1.614 local terms energy: -120.494693 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: 9.115 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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -204.183114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.183114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.183114 (E_RNA) where: Base-Base interactions energy: -68.030 where: short stacking energy: -59.244 Base-Backbone interact. energy: -0.518 local terms energy: -135.635584 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -17.514 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: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -772.726875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.726875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.726875 (E_RNA) where: Base-Base interactions energy: -541.388 where: short stacking energy: -243.245 Base-Backbone interact. energy: -1.349 local terms energy: -229.989333 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -71.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -739.737888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.737888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.737888 (E_RNA) where: Base-Base interactions energy: -514.818 where: short stacking energy: -225.086 Base-Backbone interact. energy: -1.166 local terms energy: -223.753315 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -56.799 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: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -726.899290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.899290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.899290 (E_RNA) where: Base-Base interactions energy: -493.991 where: short stacking energy: -200.781 Base-Backbone interact. energy: 0.354 local terms energy: -233.262032 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -60.102 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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -697.160380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.160380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.160380 (E_RNA) where: Base-Base interactions energy: -481.011 where: short stacking energy: -192.976 Base-Backbone interact. energy: 4.755 local terms energy: -220.904629 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -630.587492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.587492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.587492 (E_RNA) where: Base-Base interactions energy: -422.801 where: short stacking energy: -190.516 Base-Backbone interact. energy: -0.925 local terms energy: -206.862126 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -53.654 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: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -568.206169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.206169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.206169 (E_RNA) where: Base-Base interactions energy: -378.006 where: short stacking energy: -164.770 Base-Backbone interact. energy: 1.143 local terms energy: -191.343326 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -517.774774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.774774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.774774 (E_RNA) where: Base-Base interactions energy: -344.965 where: short stacking energy: -155.655 Base-Backbone interact. energy: -1.516 local terms energy: -171.294265 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -21.071 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: 152 Temperature: 1.250000 Total energy: -404.761715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.761715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.761715 (E_RNA) where: Base-Base interactions energy: -235.755 where: short stacking energy: -127.510 Base-Backbone interact. energy: 1.942 local terms energy: -170.948662 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -251.358996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.358996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.358996 (E_RNA) where: Base-Base interactions energy: -118.247 where: short stacking energy: -74.452 Base-Backbone interact. energy: -0.589 local terms energy: -132.522363 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -223.410579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.410579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.410579 (E_RNA) where: Base-Base interactions energy: -78.006 where: short stacking energy: -71.855 Base-Backbone interact. energy: 0.269 local terms energy: -145.673234 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -772.131602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.131602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.131602 (E_RNA) where: Base-Base interactions energy: -512.895 where: short stacking energy: -226.696 Base-Backbone interact. energy: -1.689 local terms energy: -257.547478 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -67.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -737.777417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.777417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.777417 (E_RNA) where: Base-Base interactions energy: -509.274 where: short stacking energy: -224.432 Base-Backbone interact. energy: 1.121 local terms energy: -229.624877 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -723.145687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.145687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.145687 (E_RNA) where: Base-Base interactions energy: -500.826 where: short stacking energy: -217.362 Base-Backbone interact. energy: -1.864 local terms energy: -220.455294 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -67.077 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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -707.308624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.308624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.308624 (E_RNA) where: Base-Base interactions energy: -503.042 where: short stacking energy: -198.691 Base-Backbone interact. energy: -1.390 local terms energy: -202.877426 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -27.887 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -673.370772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.370772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.370772 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -199.338 Base-Backbone interact. energy: -0.996 local terms energy: -240.533951 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -61.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -603.489068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.489068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.489068 (E_RNA) where: Base-Base interactions energy: -398.846 where: short stacking energy: -197.711 Base-Backbone interact. energy: -1.018 local terms energy: -203.625273 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -504.550807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.550807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.550807 (E_RNA) where: Base-Base interactions energy: -339.901 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.894 local terms energy: -163.755349 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -391.418372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.418372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.418372 (E_RNA) where: Base-Base interactions energy: -235.268 where: short stacking energy: -110.713 Base-Backbone interact. energy: 0.994 local terms energy: -157.144343 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -17.571 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: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -263.835164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.835164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.835164 (E_RNA) where: Base-Base interactions energy: -119.719 where: short stacking energy: -73.672 Base-Backbone interact. energy: -1.990 local terms energy: -142.126161 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: 1.889 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: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -201.506453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.506453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.506453 (E_RNA) where: Base-Base interactions energy: -70.293 where: short stacking energy: -54.653 Base-Backbone interact. energy: 1.997 local terms energy: -133.210443 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -18.554 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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -782.080487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.080487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.080487 (E_RNA) where: Base-Base interactions energy: -527.737 where: short stacking energy: -247.641 Base-Backbone interact. energy: -0.456 local terms energy: -253.886987 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -713.845211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.845211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.845211 (E_RNA) where: Base-Base interactions energy: -470.635 where: short stacking energy: -193.010 Base-Backbone interact. energy: -1.375 local terms energy: -241.835016 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -62.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -731.161157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.161157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.161157 (E_RNA) where: Base-Base interactions energy: -514.995 where: short stacking energy: -217.728 Base-Backbone interact. energy: -0.265 local terms energy: -215.901460 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -693.826321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.826321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.826321 (E_RNA) where: Base-Base interactions energy: -463.920 where: short stacking energy: -193.864 Base-Backbone interact. energy: -0.280 local terms energy: -229.625836 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -55.930 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -635.517067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.517067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.517067 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -200.693 Base-Backbone interact. energy: -0.741 local terms energy: -205.894616 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -51.676 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: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -563.868174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.868174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.868174 (E_RNA) where: Base-Base interactions energy: -355.030 where: short stacking energy: -164.785 Base-Backbone interact. energy: -1.550 local terms energy: -207.288355 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -40.462 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: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -550.829122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.829122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.829122 (E_RNA) where: Base-Base interactions energy: -339.573 where: short stacking energy: -179.895 Base-Backbone interact. energy: 1.915 local terms energy: -213.170987 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -37.689 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: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -407.381496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.381496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.381496 (E_RNA) where: Base-Base interactions energy: -220.541 where: short stacking energy: -106.576 Base-Backbone interact. energy: -0.043 local terms energy: -186.797816 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -213.997945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.997945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.997945 (E_RNA) where: Base-Base interactions energy: -77.243 where: short stacking energy: -71.454 Base-Backbone interact. energy: -0.418 local terms energy: -136.336956 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -254.053612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.053612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.053612 (E_RNA) where: Base-Base interactions energy: -106.915 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.403 local terms energy: -146.736054 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -792.429628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.429628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.429628 (E_RNA) where: Base-Base interactions energy: -537.507 where: short stacking energy: -236.287 Base-Backbone interact. energy: -1.708 local terms energy: -253.214463 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -68.840 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -703.595221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.595221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.595221 (E_RNA) where: Base-Base interactions energy: -484.218 where: short stacking energy: -193.285 Base-Backbone interact. energy: -0.628 local terms energy: -218.749093 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -60.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -730.202606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.202606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.202606 (E_RNA) where: Base-Base interactions energy: -516.533 where: short stacking energy: -208.689 Base-Backbone interact. energy: 2.971 local terms energy: -216.640399 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -723.995951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.995951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.995951 (E_RNA) where: Base-Base interactions energy: -485.325 where: short stacking energy: -215.287 Base-Backbone interact. energy: -0.805 local terms energy: -237.866310 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -603.593020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.593020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.593020 (E_RNA) where: Base-Base interactions energy: -391.154 where: short stacking energy: -181.780 Base-Backbone interact. energy: -0.778 local terms energy: -211.660783 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -53.612 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: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -592.783041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.783041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.783041 (E_RNA) where: Base-Base interactions energy: -385.639 where: short stacking energy: -176.243 Base-Backbone interact. energy: -1.901 local terms energy: -205.243009 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -49.419 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: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -564.854300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.854300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854300 (E_RNA) where: Base-Base interactions energy: -348.873 where: short stacking energy: -165.905 Base-Backbone interact. energy: -1.348 local terms energy: -214.632926 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -30.770 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: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -393.913684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.913684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.913684 (E_RNA) where: Base-Base interactions energy: -233.948 where: short stacking energy: -118.328 Base-Backbone interact. energy: 1.568 local terms energy: -161.533706 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -217.226715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.226715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.226715 (E_RNA) where: Base-Base interactions energy: -89.397 where: short stacking energy: -67.011 Base-Backbone interact. energy: 1.811 local terms energy: -129.640593 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -221.453721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.453721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.453721 (E_RNA) where: Base-Base interactions energy: -72.354 where: short stacking energy: -70.625 Base-Backbone interact. energy: -2.182 local terms energy: -146.918562 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -6.150 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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -786.634078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.634078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.634078 (E_RNA) where: Base-Base interactions energy: -532.703 where: short stacking energy: -242.501 Base-Backbone interact. energy: -3.645 local terms energy: -250.285579 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -70.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -705.495329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.495329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.495329 (E_RNA) where: Base-Base interactions energy: -469.829 where: short stacking energy: -191.559 Base-Backbone interact. energy: -1.491 local terms energy: -234.175909 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -716.364742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.364742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.364742 (E_RNA) where: Base-Base interactions energy: -483.143 where: short stacking energy: -213.955 Base-Backbone interact. energy: -2.373 local terms energy: -230.848895 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -59.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -706.666462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.666462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.666462 (E_RNA) where: Base-Base interactions energy: -488.218 where: short stacking energy: -212.121 Base-Backbone interact. energy: 5.280 local terms energy: -223.728528 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -33.825 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: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -614.354358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.354358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.354358 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -174.141 Base-Backbone interact. energy: -1.176 local terms energy: -193.118300 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -47.236 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: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -580.000929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.000929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.000929 (E_RNA) where: Base-Base interactions energy: -372.830 where: short stacking energy: -173.566 Base-Backbone interact. energy: 2.367 local terms energy: -209.538509 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -39.670 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: 156 Temperature: 1.200000 Total energy: -539.808980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.808980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.808980 (E_RNA) where: Base-Base interactions energy: -347.193 where: short stacking energy: -173.875 Base-Backbone interact. energy: 0.153 local terms energy: -192.768873 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -43.849 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: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -402.734518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.734518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.734518 (E_RNA) where: Base-Base interactions energy: -244.455 where: short stacking energy: -124.946 Base-Backbone interact. energy: -0.737 local terms energy: -157.542240 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -220.645362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.645362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.645362 (E_RNA) where: Base-Base interactions energy: -80.537 where: short stacking energy: -68.820 Base-Backbone interact. energy: -0.374 local terms energy: -139.734377 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -232.291879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.291879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.291879 (E_RNA) where: Base-Base interactions energy: -95.366 where: short stacking energy: -61.438 Base-Backbone interact. energy: -0.519 local terms energy: -136.406547 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -782.450539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.450539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.450539 (E_RNA) where: Base-Base interactions energy: -531.179 where: short stacking energy: -236.847 Base-Backbone interact. energy: -2.103 local terms energy: -249.168683 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -75.994 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: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -695.991590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.991590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.991590 (E_RNA) where: Base-Base interactions energy: -468.606 where: short stacking energy: -197.246 Base-Backbone interact. energy: 0.168 local terms energy: -227.553366 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -728.885645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.885645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.885645 (E_RNA) where: Base-Base interactions energy: -489.656 where: short stacking energy: -210.930 Base-Backbone interact. energy: -2.810 local terms energy: -236.418885 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -64.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -699.873675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.873675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.873675 (E_RNA) where: Base-Base interactions energy: -478.573 where: short stacking energy: -203.141 Base-Backbone interact. energy: -1.673 local terms energy: -219.628266 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -57.468 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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -633.614945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.614945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.614945 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -183.334 Base-Backbone interact. energy: 0.185 local terms energy: -209.343049 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -584.108512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.108512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108512 (E_RNA) where: Base-Base interactions energy: -378.983 where: short stacking energy: -163.895 Base-Backbone interact. energy: 5.524 local terms energy: -210.650083 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -44.323 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -551.375213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.375213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.375213 (E_RNA) where: Base-Base interactions energy: -363.575 where: short stacking energy: -174.495 Base-Backbone interact. energy: -0.082 local terms energy: -187.718749 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -43.122 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: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -402.095864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.095864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.095864 (E_RNA) where: Base-Base interactions energy: -235.581 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.441 local terms energy: -166.073524 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -23.210 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: 157 Temperature: 1.300000 Total energy: -226.348672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.348672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.348672 (E_RNA) where: Base-Base interactions energy: -91.629 where: short stacking energy: -83.246 Base-Backbone interact. energy: -0.701 local terms energy: -134.017908 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: 1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -201.952052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.952052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.952052 (E_RNA) where: Base-Base interactions energy: -68.322 where: short stacking energy: -68.738 Base-Backbone interact. energy: 0.523 local terms energy: -134.153002 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -780.783430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.783430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.783430 (E_RNA) where: Base-Base interactions energy: -543.644 where: short stacking energy: -232.187 Base-Backbone interact. energy: -0.625 local terms energy: -236.514357 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -37.346 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: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -702.584117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.584117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.584117 (E_RNA) where: Base-Base interactions energy: -480.213 where: short stacking energy: -181.681 Base-Backbone interact. energy: 2.683 local terms energy: -225.053694 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -724.205863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.205863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.205863 (E_RNA) where: Base-Base interactions energy: -498.578 where: short stacking energy: -208.810 Base-Backbone interact. energy: -0.546 local terms energy: -225.081424 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -54.776 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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -695.084822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.084822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.084822 (E_RNA) where: Base-Base interactions energy: -473.186 where: short stacking energy: -216.043 Base-Backbone interact. energy: -0.477 local terms energy: -221.422059 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -64.213 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: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -641.382520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.382520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.382520 (E_RNA) where: Base-Base interactions energy: -440.885 where: short stacking energy: -190.122 Base-Backbone interact. energy: -0.330 local terms energy: -200.167855 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -599.531677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.531677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.531677 (E_RNA) where: Base-Base interactions energy: -394.204 where: short stacking energy: -179.860 Base-Backbone interact. energy: 2.859 local terms energy: -208.186900 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -508.670530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.670530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.670530 (E_RNA) where: Base-Base interactions energy: -330.513 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.847 local terms energy: -177.310347 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -393.578520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.578520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.578520 (E_RNA) where: Base-Base interactions energy: -235.142 where: short stacking energy: -113.851 Base-Backbone interact. energy: 0.327 local terms energy: -158.763770 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -252.968337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.968337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.968337 (E_RNA) where: Base-Base interactions energy: -110.572 where: short stacking energy: -86.277 Base-Backbone interact. energy: 1.088 local terms energy: -143.484623 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -7.103 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: 158 Temperature: 1.350000 Total energy: -186.675280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.675280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.675280 (E_RNA) where: Base-Base interactions energy: -47.321 where: short stacking energy: -45.084 Base-Backbone interact. energy: -3.152 local terms energy: -136.202473 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: 2.149 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -782.418062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.418062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.418062 (E_RNA) where: Base-Base interactions energy: -527.948 where: short stacking energy: -247.873 Base-Backbone interact. energy: -0.791 local terms energy: -253.678110 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -70.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -747.606350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.606350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.606350 (E_RNA) where: Base-Base interactions energy: -505.670 where: short stacking energy: -212.282 Base-Backbone interact. energy: -1.323 local terms energy: -240.613495 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -55.093 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: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -681.024635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.024635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.024635 (E_RNA) where: Base-Base interactions energy: -472.882 where: short stacking energy: -179.315 Base-Backbone interact. energy: 0.582 local terms energy: -208.724269 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -43.905 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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -696.088186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.088186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.088186 (E_RNA) where: Base-Base interactions energy: -489.544 where: short stacking energy: -198.028 Base-Backbone interact. energy: -1.287 local terms energy: -205.257704 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -34.669 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: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -652.533940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.533940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.533940 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -187.157 Base-Backbone interact. energy: -0.040 local terms energy: -220.014140 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -56.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -610.191816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.191816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191816 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -184.233 Base-Backbone interact. energy: -1.274 local terms energy: -209.673994 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -33.895 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: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -492.387710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.387710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.387710 (E_RNA) where: Base-Base interactions energy: -317.294 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.762 local terms energy: -174.331201 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -21.377 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: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -426.913732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.913732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.913732 (E_RNA) where: Base-Base interactions energy: -271.735 where: short stacking energy: -134.931 Base-Backbone interact. energy: 1.278 local terms energy: -156.457271 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -22.287 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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -240.390005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.390005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.390005 (E_RNA) where: Base-Base interactions energy: -110.734 where: short stacking energy: -70.812 Base-Backbone interact. energy: -0.494 local terms energy: -129.161625 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: 1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -205.760260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.760260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.760260 (E_RNA) where: Base-Base interactions energy: -104.863 where: short stacking energy: -78.357 Base-Backbone interact. energy: -1.674 local terms energy: -99.223224 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -762.394955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.394955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.394955 (E_RNA) where: Base-Base interactions energy: -528.267 where: short stacking energy: -214.482 Base-Backbone interact. energy: 0.235 local terms energy: -234.362928 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -35.815 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: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -770.637747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.637747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.637747 (E_RNA) where: Base-Base interactions energy: -533.716 where: short stacking energy: -229.456 Base-Backbone interact. energy: -0.632 local terms energy: -236.289680 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -673.690482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.690482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.690482 (E_RNA) where: Base-Base interactions energy: -465.506 where: short stacking energy: -183.034 Base-Backbone interact. energy: -0.967 local terms energy: -207.217581 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -689.811998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.811998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.811998 (E_RNA) where: Base-Base interactions energy: -474.459 where: short stacking energy: -198.270 Base-Backbone interact. energy: -0.563 local terms energy: -214.789557 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -55.423 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: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -650.261398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.261398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.261398 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -209.847 Base-Backbone interact. energy: -1.010 local terms energy: -231.201452 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -64.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -612.162603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.162603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.162603 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -182.013 Base-Backbone interact. energy: -0.979 local terms energy: -212.521966 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -507.477494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.477494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.477494 (E_RNA) where: Base-Base interactions energy: -320.785 where: short stacking energy: -163.342 Base-Backbone interact. energy: -1.023 local terms energy: -185.669657 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -445.510197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.510197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.510197 (E_RNA) where: Base-Base interactions energy: -289.650 where: short stacking energy: -131.330 Base-Backbone interact. energy: -1.341 local terms energy: -154.519523 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -19.750 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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -219.087958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.087958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.087958 (E_RNA) where: Base-Base interactions energy: -74.187 where: short stacking energy: -71.311 Base-Backbone interact. energy: 2.272 local terms energy: -147.172570 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: 1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -206.987473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.987473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.987473 (E_RNA) where: Base-Base interactions energy: -73.252 where: short stacking energy: -66.206 Base-Backbone interact. energy: -0.505 local terms energy: -133.230446 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: 1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -772.330460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.330460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.330460 (E_RNA) where: Base-Base interactions energy: -541.158 where: short stacking energy: -230.097 Base-Backbone interact. energy: -0.728 local terms energy: -230.443844 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -65.949 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -760.800544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.800544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.800544 (E_RNA) where: Base-Base interactions energy: -507.876 where: short stacking energy: -240.884 Base-Backbone interact. energy: -2.080 local terms energy: -250.844667 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -71.916 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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -678.559127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.559127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.559127 (E_RNA) where: Base-Base interactions energy: -454.940 where: short stacking energy: -193.282 Base-Backbone interact. energy: -1.029 local terms energy: -222.589595 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -652.967065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.967065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.967065 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -188.458 Base-Backbone interact. energy: -0.930 local terms energy: -214.501675 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -47.461 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: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -647.021247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.021247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.021247 (E_RNA) where: Base-Base interactions energy: -438.947 where: short stacking energy: -190.258 Base-Backbone interact. energy: 0.198 local terms energy: -208.272364 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -49.392 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: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -623.927659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.927659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.927659 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -195.259 Base-Backbone interact. energy: 3.731 local terms energy: -207.854300 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -513.782713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.782713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.782713 (E_RNA) where: Base-Base interactions energy: -320.195 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.068 local terms energy: -193.519765 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -36.531 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: 161 Temperature: 1.250000 Total energy: -437.584107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.584107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.584107 (E_RNA) where: Base-Base interactions energy: -264.044 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.748 local terms energy: -172.791942 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -229.550135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.550135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.550135 (E_RNA) where: Base-Base interactions energy: -73.942 where: short stacking energy: -60.248 Base-Backbone interact. energy: -0.085 local terms energy: -155.523108 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -211.726951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.726951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.726951 (E_RNA) where: Base-Base interactions energy: -85.477 where: short stacking energy: -84.251 Base-Backbone interact. energy: 2.787 local terms energy: -129.037767 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -776.550182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.550182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.550182 (E_RNA) where: Base-Base interactions energy: -518.627 where: short stacking energy: -234.841 Base-Backbone interact. energy: -2.116 local terms energy: -255.806883 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -770.210854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.210854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.210854 (E_RNA) where: Base-Base interactions energy: -530.736 where: short stacking energy: -218.984 Base-Backbone interact. energy: -1.220 local terms energy: -238.254348 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -57.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -681.092768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.092768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.092768 (E_RNA) where: Base-Base interactions energy: -455.321 where: short stacking energy: -183.199 Base-Backbone interact. energy: -0.992 local terms energy: -224.779270 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -683.808918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.808918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.808918 (E_RNA) where: Base-Base interactions energy: -466.050 where: short stacking energy: -220.514 Base-Backbone interact. energy: 0.809 local terms energy: -218.567228 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -630.309737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.309737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.309737 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -176.645 Base-Backbone interact. energy: -1.336 local terms energy: -200.016291 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -611.647405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.647405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.647405 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -185.481 Base-Backbone interact. energy: -0.368 local terms energy: -196.923161 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -486.424010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.424010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.424010 (E_RNA) where: Base-Base interactions energy: -306.207 where: short stacking energy: -151.285 Base-Backbone interact. energy: -1.573 local terms energy: -178.643467 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -410.432536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.432536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.432536 (E_RNA) where: Base-Base interactions energy: -247.940 where: short stacking energy: -131.223 Base-Backbone interact. energy: -2.366 local terms energy: -160.126847 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -231.062647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.062647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.062647 (E_RNA) where: Base-Base interactions energy: -78.906 where: short stacking energy: -70.759 Base-Backbone interact. energy: 1.129 local terms energy: -153.285321 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -10.363 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: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -202.713542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.713542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.713542 (E_RNA) where: Base-Base interactions energy: -72.928 where: short stacking energy: -58.761 Base-Backbone interact. energy: 1.090 local terms energy: -130.875668 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: 6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -785.038802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.038802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.038802 (E_RNA) where: Base-Base interactions energy: -518.964 where: short stacking energy: -234.372 Base-Backbone interact. energy: -0.904 local terms energy: -265.171280 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -78.017 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: 163 Temperature: 0.950000 Total energy: -745.505458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.505458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.505458 (E_RNA) where: Base-Base interactions energy: -521.143 where: short stacking energy: -229.581 Base-Backbone interact. energy: 0.409 local terms energy: -224.771120 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -61.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -676.371877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.371877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.371877 (E_RNA) where: Base-Base interactions energy: -464.640 where: short stacking energy: -176.918 Base-Backbone interact. energy: -0.527 local terms energy: -211.205141 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -33.544 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: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -675.622323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.622323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.622323 (E_RNA) where: Base-Base interactions energy: -447.873 where: short stacking energy: -207.696 Base-Backbone interact. energy: -1.361 local terms energy: -226.388403 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -58.133 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -612.906151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.906151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.906151 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -170.814 Base-Backbone interact. energy: 2.486 local terms energy: -190.878722 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -32.532 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -596.677764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.677764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.677764 (E_RNA) where: Base-Base interactions energy: -395.049 where: short stacking energy: -172.510 Base-Backbone interact. energy: -0.391 local terms energy: -201.237629 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -528.456894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.456894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.456894 (E_RNA) where: Base-Base interactions energy: -325.929 where: short stacking energy: -155.488 Base-Backbone interact. energy: 3.487 local terms energy: -206.014909 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -44.154 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: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -391.151243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.151243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.151243 (E_RNA) where: Base-Base interactions energy: -241.653 where: short stacking energy: -118.233 Base-Backbone interact. energy: 0.096 local terms energy: -149.593630 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -226.485054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.485054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.485054 (E_RNA) where: Base-Base interactions energy: -79.677 where: short stacking energy: -70.605 Base-Backbone interact. energy: 0.571 local terms energy: -147.379439 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -216.213174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.213174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.213174 (E_RNA) where: Base-Base interactions energy: -86.932 where: short stacking energy: -70.078 Base-Backbone interact. energy: -0.452 local terms energy: -128.829732 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -6.772 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: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -788.257165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.257165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.257165 (E_RNA) where: Base-Base interactions energy: -545.123 where: short stacking energy: -231.358 Base-Backbone interact. energy: -1.246 local terms energy: -241.887955 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -71.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -752.502232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.502232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.502232 (E_RNA) where: Base-Base interactions energy: -517.094 where: short stacking energy: -211.252 Base-Backbone interact. energy: -2.706 local terms energy: -232.702552 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -57.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -713.608013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.608013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.608013 (E_RNA) where: Base-Base interactions energy: -479.123 where: short stacking energy: -209.421 Base-Backbone interact. energy: 0.322 local terms energy: -234.806752 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -63.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -671.209314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.209314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.209314 (E_RNA) where: Base-Base interactions energy: -449.382 where: short stacking energy: -208.724 Base-Backbone interact. energy: -1.042 local terms energy: -220.785383 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -614.756344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.756344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.756344 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -176.866 Base-Backbone interact. energy: -0.435 local terms energy: -207.169682 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -602.112019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.112019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.112019 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.923 local terms energy: -190.474974 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -41.679 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -538.667278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.667278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.667278 (E_RNA) where: Base-Base interactions energy: -351.140 where: short stacking energy: -169.123 Base-Backbone interact. energy: -3.019 local terms energy: -184.509051 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -399.369187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.369187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.369187 (E_RNA) where: Base-Base interactions energy: -232.608 where: short stacking energy: -111.680 Base-Backbone interact. energy: -0.833 local terms energy: -165.928120 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -222.489610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.489610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.489610 (E_RNA) where: Base-Base interactions energy: -94.027 where: short stacking energy: -56.264 Base-Backbone interact. energy: -0.741 local terms energy: -127.721373 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -250.512622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.512622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.512622 (E_RNA) where: Base-Base interactions energy: -116.529 where: short stacking energy: -73.710 Base-Backbone interact. energy: -1.327 local terms energy: -132.655824 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.465 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: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -772.918090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.918090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.918090 (E_RNA) where: Base-Base interactions energy: -522.044 where: short stacking energy: -238.499 Base-Backbone interact. energy: -0.195 local terms energy: -250.678298 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -70.859 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: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -755.995522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.995522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.995522 (E_RNA) where: Base-Base interactions energy: -525.114 where: short stacking energy: -202.151 Base-Backbone interact. energy: 1.003 local terms energy: -231.884365 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -706.198682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.198682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.198682 (E_RNA) where: Base-Base interactions energy: -498.806 where: short stacking energy: -200.231 Base-Backbone interact. energy: -1.232 local terms energy: -206.161168 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -683.913627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.913627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.913627 (E_RNA) where: Base-Base interactions energy: -451.847 where: short stacking energy: -222.349 Base-Backbone interact. energy: -1.141 local terms energy: -230.925361 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -638.165367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.165367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.165367 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -198.178 Base-Backbone interact. energy: -1.342 local terms energy: -216.728631 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -596.115895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115895 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -178.014 Base-Backbone interact. energy: -1.717 local terms energy: -192.868895 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -41.136 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: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -526.860273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.860273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.860273 (E_RNA) where: Base-Base interactions energy: -334.434 where: short stacking energy: -153.237 Base-Backbone interact. energy: -1.511 local terms energy: -190.914984 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -46.329 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: 165 Temperature: 1.250000 Total energy: -397.381979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.381979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.381979 (E_RNA) where: Base-Base interactions energy: -235.696 where: short stacking energy: -124.777 Base-Backbone interact. energy: -0.845 local terms energy: -160.840587 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -222.484163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.484163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.484163 (E_RNA) where: Base-Base interactions energy: -80.612 where: short stacking energy: -57.080 Base-Backbone interact. energy: -1.099 local terms energy: -140.773696 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: 1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -223.280874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.280874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.280874 (E_RNA) where: Base-Base interactions energy: -75.932 where: short stacking energy: -74.638 Base-Backbone interact. energy: -0.901 local terms energy: -146.447533 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -4.776 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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -771.289738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.289738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.289738 (E_RNA) where: Base-Base interactions energy: -534.591 where: short stacking energy: -231.477 Base-Backbone interact. energy: -0.013 local terms energy: -236.686574 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -56.694 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: 166 Temperature: 0.950000 Total energy: -754.848616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.848616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.848616 (E_RNA) where: Base-Base interactions energy: -510.222 where: short stacking energy: -219.552 Base-Backbone interact. energy: -0.858 local terms energy: -243.768575 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -75.010 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -689.404369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.404369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.404369 (E_RNA) where: Base-Base interactions energy: -486.589 where: short stacking energy: -212.554 Base-Backbone interact. energy: -0.070 local terms energy: -202.745568 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -61.088 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -711.087943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.087943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.087943 (E_RNA) where: Base-Base interactions energy: -496.964 where: short stacking energy: -206.518 Base-Backbone interact. energy: -1.636 local terms energy: -212.488282 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -54.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -665.161480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.161480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.161480 (E_RNA) where: Base-Base interactions energy: -445.486 where: short stacking energy: -220.986 Base-Backbone interact. energy: -1.847 local terms energy: -217.828405 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -62.658 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: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -617.414898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.414898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.414898 (E_RNA) where: Base-Base interactions energy: -399.026 where: short stacking energy: -188.405 Base-Backbone interact. energy: -2.687 local terms energy: -215.701961 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -512.717808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.717808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.717808 (E_RNA) where: Base-Base interactions energy: -338.908 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.239 local terms energy: -173.570107 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -438.559776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.559776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.559776 (E_RNA) where: Base-Base interactions energy: -264.473 where: short stacking energy: -137.939 Base-Backbone interact. energy: -0.774 local terms energy: -173.312654 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -28.598 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: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -219.186391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.186391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.186391 (E_RNA) where: Base-Base interactions energy: -84.039 where: short stacking energy: -68.988 Base-Backbone interact. energy: -1.424 local terms energy: -133.722974 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -210.439985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.439985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.439985 (E_RNA) where: Base-Base interactions energy: -88.627 where: short stacking energy: -67.831 Base-Backbone interact. energy: -0.140 local terms energy: -121.672814 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: 3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -783.457030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.457030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.457030 (E_RNA) where: Base-Base interactions energy: -547.079 where: short stacking energy: -236.783 Base-Backbone interact. energy: -0.762 local terms energy: -235.615732 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -60.860 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: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -746.364228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.364228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.364228 (E_RNA) where: Base-Base interactions energy: -479.113 where: short stacking energy: -216.424 Base-Backbone interact. energy: -1.551 local terms energy: -265.699557 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -57.253 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -73.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -685.737275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.737275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.737275 (E_RNA) where: Base-Base interactions energy: -473.829 where: short stacking energy: -215.880 Base-Backbone interact. energy: -1.006 local terms energy: -210.902679 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -46.807 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: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -718.513415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.513415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.513415 (E_RNA) where: Base-Base interactions energy: -495.781 where: short stacking energy: -206.395 Base-Backbone interact. energy: 0.004 local terms energy: -222.736913 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -615.031531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.031531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.031531 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -186.493 Base-Backbone interact. energy: -1.408 local terms energy: -205.782610 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -590.250745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.250745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.250745 (E_RNA) where: Base-Base interactions energy: -390.602 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.629 local terms energy: -199.020083 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -51.940 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: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -482.513607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.513607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.513607 (E_RNA) where: Base-Base interactions energy: -301.295 where: short stacking energy: -146.193 Base-Backbone interact. energy: 2.535 local terms energy: -183.753119 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -408.864947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.864947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.864947 (E_RNA) where: Base-Base interactions energy: -246.787 where: short stacking energy: -113.575 Base-Backbone interact. energy: -1.008 local terms energy: -161.070101 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -237.772462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.772462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.772462 (E_RNA) where: Base-Base interactions energy: -112.842 where: short stacking energy: -74.869 Base-Backbone interact. energy: 0.524 local terms energy: -125.454702 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: 2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -204.387177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.387177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.387177 (E_RNA) where: Base-Base interactions energy: -78.711 where: short stacking energy: -69.708 Base-Backbone interact. energy: -0.312 local terms energy: -125.363650 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -27.729 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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -789.126580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.126580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.126580 (E_RNA) where: Base-Base interactions energy: -558.408 where: short stacking energy: -212.078 Base-Backbone interact. energy: -1.788 local terms energy: -228.930579 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -30.885 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: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -756.240460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.240460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.240460 (E_RNA) where: Base-Base interactions energy: -496.096 where: short stacking energy: -230.965 Base-Backbone interact. energy: -0.458 local terms energy: -259.687186 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -72.881 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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -685.737823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.737823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.737823 (E_RNA) where: Base-Base interactions energy: -463.755 where: short stacking energy: -222.518 Base-Backbone interact. energy: 0.753 local terms energy: -222.735459 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -25.795 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: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -710.670019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.670019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.670019 (E_RNA) where: Base-Base interactions energy: -483.387 where: short stacking energy: -193.106 Base-Backbone interact. energy: -1.478 local terms energy: -225.804560 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -53.468 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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -640.991837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.991837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.991837 (E_RNA) where: Base-Base interactions energy: -432.971 where: short stacking energy: -194.303 Base-Backbone interact. energy: 0.033 local terms energy: -208.053863 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -51.806 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: 168 Temperature: 1.150000 Total energy: -604.515622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.515622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.515622 (E_RNA) where: Base-Base interactions energy: -391.350 where: short stacking energy: -166.748 Base-Backbone interact. energy: -1.002 local terms energy: -212.164486 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -49.489 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: 168 Temperature: 1.200000 Total energy: -485.549370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.549370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.549370 (E_RNA) where: Base-Base interactions energy: -301.951 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.401 local terms energy: -183.197439 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -461.374092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.374092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.374092 (E_RNA) where: Base-Base interactions energy: -301.980 where: short stacking energy: -129.284 Base-Backbone interact. energy: 0.816 local terms energy: -160.209167 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -253.080109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.080109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.080109 (E_RNA) where: Base-Base interactions energy: -108.804 where: short stacking energy: -77.353 Base-Backbone interact. energy: 2.036 local terms energy: -146.311454 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -207.417996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.417996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.417996 (E_RNA) where: Base-Base interactions energy: -80.810 where: short stacking energy: -45.438 Base-Backbone interact. energy: -0.567 local terms energy: -126.040983 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: 3.954 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: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -789.329822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.329822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.329822 (E_RNA) where: Base-Base interactions energy: -561.557 where: short stacking energy: -216.131 Base-Backbone interact. energy: -0.552 local terms energy: -227.220280 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -752.480271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.480271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.480271 (E_RNA) where: Base-Base interactions energy: -503.448 where: short stacking energy: -240.947 Base-Backbone interact. energy: -0.158 local terms energy: -248.874470 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -74.523 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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -663.718397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.718397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.718397 (E_RNA) where: Base-Base interactions energy: -444.377 where: short stacking energy: -221.465 Base-Backbone interact. energy: -0.886 local terms energy: -218.455049 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -51.267 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -713.946680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.946680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.946680 (E_RNA) where: Base-Base interactions energy: -497.546 where: short stacking energy: -207.379 Base-Backbone interact. energy: -1.024 local terms energy: -215.376497 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -58.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -611.948747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.948747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.948747 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -179.800 Base-Backbone interact. energy: -0.446 local terms energy: -218.479316 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -572.098247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.098247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.098247 (E_RNA) where: Base-Base interactions energy: -393.422 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.704 local terms energy: -177.972543 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -42.013 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -456.804772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.804772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.804772 (E_RNA) where: Base-Base interactions energy: -291.405 where: short stacking energy: -147.876 Base-Backbone interact. energy: 0.670 local terms energy: -166.069603 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -499.917425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.917425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.917425 (E_RNA) where: Base-Base interactions energy: -313.918 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.810 local terms energy: -185.189753 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -250.668128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.668128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.668128 (E_RNA) where: Base-Base interactions energy: -115.528 where: short stacking energy: -65.731 Base-Backbone interact. energy: -0.692 local terms energy: -134.447941 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: 7.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -198.334472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.334472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.334472 (E_RNA) where: Base-Base interactions energy: -75.942 where: short stacking energy: -60.376 Base-Backbone interact. energy: -0.466 local terms energy: -121.927427 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -783.677448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.677448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.677448 (E_RNA) where: Base-Base interactions energy: -554.578 where: short stacking energy: -215.636 Base-Backbone interact. energy: 5.451 local terms energy: -234.550656 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -53.962 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: 170 Temperature: 0.950000 Total energy: -747.869072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.869072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.869072 (E_RNA) where: Base-Base interactions energy: -495.667 where: short stacking energy: -247.058 Base-Backbone interact. energy: 0.061 local terms energy: -252.263145 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -73.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -737.819529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.819529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.819529 (E_RNA) where: Base-Base interactions energy: -502.236 where: short stacking energy: -200.268 Base-Backbone interact. energy: -1.458 local terms energy: -234.124743 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -656.245131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.245131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.245131 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -201.362 Base-Backbone interact. energy: -0.889 local terms energy: -225.435986 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -600.541484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.541484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.541484 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -185.270 Base-Backbone interact. energy: -0.851 local terms energy: -192.871306 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -22.806 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -616.834337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.834337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.834337 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -175.657 Base-Backbone interact. energy: -1.018 local terms energy: -210.208650 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -30.484 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: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -510.770265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.770265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.770265 (E_RNA) where: Base-Base interactions energy: -333.951 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.476 local terms energy: -176.342978 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -480.211766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.211766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.211766 (E_RNA) where: Base-Base interactions energy: -300.035 where: short stacking energy: -131.426 Base-Backbone interact. energy: -0.655 local terms energy: -179.522400 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -30.678 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: 170 Temperature: 1.300000 Total energy: -248.241140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.241140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.241140 (E_RNA) where: Base-Base interactions energy: -116.257 where: short stacking energy: -77.441 Base-Backbone interact. energy: -0.742 local terms energy: -131.242715 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -0.690 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: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -206.572375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.572375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.572375 (E_RNA) where: Base-Base interactions energy: -88.270 where: short stacking energy: -68.313 Base-Backbone interact. energy: 1.767 local terms energy: -120.069070 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: 3.697 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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -786.201628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.201628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.201628 (E_RNA) where: Base-Base interactions energy: -568.340 where: short stacking energy: -218.949 Base-Backbone interact. energy: 3.569 local terms energy: -221.430523 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -756.156467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.156467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.156467 (E_RNA) where: Base-Base interactions energy: -508.550 where: short stacking energy: -242.553 Base-Backbone interact. energy: 0.031 local terms energy: -247.637792 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -72.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -725.731606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.731606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.731606 (E_RNA) where: Base-Base interactions energy: -505.950 where: short stacking energy: -204.096 Base-Backbone interact. energy: 2.777 local terms energy: -222.558448 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -26.162 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: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -651.256174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.256174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.256174 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -190.731 Base-Backbone interact. energy: -1.051 local terms energy: -220.029202 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -49.612 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: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -619.946497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.946497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.946497 (E_RNA) where: Base-Base interactions energy: -401.760 where: short stacking energy: -175.839 Base-Backbone interact. energy: -0.082 local terms energy: -218.104594 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -58.112 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: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -608.867006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.867006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.867006 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -175.786 Base-Backbone interact. energy: -1.450 local terms energy: -212.651024 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -511.215099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.215099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.215099 (E_RNA) where: Base-Base interactions energy: -333.088 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.276 local terms energy: -177.851097 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -482.379699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.379699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.379699 (E_RNA) where: Base-Base interactions energy: -324.311 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.587 local terms energy: -157.482010 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -237.074678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.074678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.074678 (E_RNA) where: Base-Base interactions energy: -110.674 where: short stacking energy: -98.477 Base-Backbone interact. energy: 1.489 local terms energy: -127.889740 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -202.919102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.919102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.919102 (E_RNA) where: Base-Base interactions energy: -74.844 where: short stacking energy: -60.033 Base-Backbone interact. energy: -0.806 local terms energy: -127.269097 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: 4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -776.890638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.890638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.890638 (E_RNA) where: Base-Base interactions energy: -534.428 where: short stacking energy: -217.221 Base-Backbone interact. energy: 1.311 local terms energy: -243.772955 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -54.755 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: 172 Temperature: 0.950000 Total energy: -749.116641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.116641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.116641 (E_RNA) where: Base-Base interactions energy: -501.821 where: short stacking energy: -223.356 Base-Backbone interact. energy: -0.092 local terms energy: -247.203079 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -68.762 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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -705.468208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.468208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.468208 (E_RNA) where: Base-Base interactions energy: -476.240 where: short stacking energy: -195.259 Base-Backbone interact. energy: -0.055 local terms energy: -229.172929 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -53.905 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: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -684.639026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.639026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.639026 (E_RNA) where: Base-Base interactions energy: -463.583 where: short stacking energy: -208.846 Base-Backbone interact. energy: -1.192 local terms energy: -219.864412 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -57.125 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: 172 Temperature: 1.100000 Total energy: -617.953514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.953514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.953514 (E_RNA) where: Base-Base interactions energy: -407.509 where: short stacking energy: -167.808 Base-Backbone interact. energy: -2.203 local terms energy: -208.241353 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -633.549664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.549664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.549664 (E_RNA) where: Base-Base interactions energy: -416.328 where: short stacking energy: -200.066 Base-Backbone interact. energy: -1.082 local terms energy: -216.139544 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -52.670 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: 172 Temperature: 1.200000 Total energy: -477.943393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.943393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.943393 (E_RNA) where: Base-Base interactions energy: -299.348 where: short stacking energy: -127.881 Base-Backbone interact. energy: -1.688 local terms energy: -176.907086 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -29.239 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: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -470.921673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.921673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.921673 (E_RNA) where: Base-Base interactions energy: -291.493 where: short stacking energy: -136.070 Base-Backbone interact. energy: -1.823 local terms energy: -177.605824 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -31.022 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: 172 Temperature: 1.300000 Total energy: -217.241594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.241594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.241594 (E_RNA) where: Base-Base interactions energy: -82.813 where: short stacking energy: -75.258 Base-Backbone interact. energy: 1.574 local terms energy: -136.002069 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -208.431795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.431795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.431795 (E_RNA) where: Base-Base interactions energy: -77.372 where: short stacking energy: -60.791 Base-Backbone interact. energy: 1.750 local terms energy: -132.810118 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: 6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -761.889549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.889549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.889549 (E_RNA) where: Base-Base interactions energy: -536.078 where: short stacking energy: -214.640 Base-Backbone interact. energy: 1.665 local terms energy: -227.476116 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -50.329 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: 173 Temperature: 0.950000 Total energy: -753.181395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.181395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.181395 (E_RNA) where: Base-Base interactions energy: -500.048 where: short stacking energy: -231.868 Base-Backbone interact. energy: -0.141 local terms energy: -252.992568 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -66.690 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: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -717.502831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.502831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.502831 (E_RNA) where: Base-Base interactions energy: -487.783 where: short stacking energy: -203.998 Base-Backbone interact. energy: 0.503 local terms energy: -230.222596 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -666.492533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.492533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.492533 (E_RNA) where: Base-Base interactions energy: -439.642 where: short stacking energy: -214.362 Base-Backbone interact. energy: 0.520 local terms energy: -227.370121 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -639.132867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.132867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.132867 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -186.417 Base-Backbone interact. energy: -1.862 local terms energy: -203.725038 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -49.036 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: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -618.226513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.226513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.226513 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -190.815 Base-Backbone interact. energy: -0.500 local terms energy: -205.050073 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -462.446309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.446309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.446309 (E_RNA) where: Base-Base interactions energy: -282.863 where: short stacking energy: -129.165 Base-Backbone interact. energy: -1.225 local terms energy: -178.358287 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -515.012246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.012246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.012246 (E_RNA) where: Base-Base interactions energy: -349.502 where: short stacking energy: -153.438 Base-Backbone interact. energy: -1.180 local terms energy: -164.330846 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -223.125679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.125679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.125679 (E_RNA) where: Base-Base interactions energy: -81.023 where: short stacking energy: -68.900 Base-Backbone interact. energy: 1.458 local terms energy: -143.561058 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -10.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -218.254612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.254612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.254612 (E_RNA) where: Base-Base interactions energy: -74.447 where: short stacking energy: -61.444 Base-Backbone interact. energy: -0.513 local terms energy: -143.294655 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -761.837043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.837043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.837043 (E_RNA) where: Base-Base interactions energy: -498.678 where: short stacking energy: -217.104 Base-Backbone interact. energy: -2.529 local terms energy: -260.629816 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -71.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -771.238774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.238774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.238774 (E_RNA) where: Base-Base interactions energy: -557.284 where: short stacking energy: -196.442 Base-Backbone interact. energy: -2.289 local terms energy: -211.665155 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -51.194 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: 174 Temperature: 1.000000 Total energy: -727.129862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.129862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.129862 (E_RNA) where: Base-Base interactions energy: -505.040 where: short stacking energy: -207.701 Base-Backbone interact. energy: 1.207 local terms energy: -223.296709 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -52.009 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: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -659.196665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.196665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.196665 (E_RNA) where: Base-Base interactions energy: -440.763 where: short stacking energy: -209.147 Base-Backbone interact. energy: -0.585 local terms energy: -217.848927 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -53.398 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: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -619.525251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.525251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.525251 (E_RNA) where: Base-Base interactions energy: -394.044 where: short stacking energy: -186.165 Base-Backbone interact. energy: 1.510 local terms energy: -226.991330 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -53.636 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: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -609.184281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.184281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.184281 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -195.398 Base-Backbone interact. energy: -0.504 local terms energy: -187.079908 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.808 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: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -518.042884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.042884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.042884 (E_RNA) where: Base-Base interactions energy: -335.702 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.603 local terms energy: -181.738234 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -42.426 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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -490.601027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.601027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.601027 (E_RNA) where: Base-Base interactions energy: -302.043 where: short stacking energy: -142.559 Base-Backbone interact. energy: -1.272 local terms energy: -187.286088 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -37.621 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: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -261.499974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.499974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.499974 (E_RNA) where: Base-Base interactions energy: -121.248 where: short stacking energy: -81.955 Base-Backbone interact. energy: -3.158 local terms energy: -137.093874 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: 4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -247.167533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.167533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.167533 (E_RNA) where: Base-Base interactions energy: -92.664 where: short stacking energy: -67.973 Base-Backbone interact. energy: -0.427 local terms energy: -154.076226 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -764.437855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.437855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.437855 (E_RNA) where: Base-Base interactions energy: -517.383 where: short stacking energy: -231.195 Base-Backbone interact. energy: -1.254 local terms energy: -245.800704 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -69.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -765.498163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.498163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.498163 (E_RNA) where: Base-Base interactions energy: -539.361 where: short stacking energy: -204.010 Base-Backbone interact. energy: -0.670 local terms energy: -225.466661 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -715.725812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.725812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.725812 (E_RNA) where: Base-Base interactions energy: -477.346 where: short stacking energy: -194.079 Base-Backbone interact. energy: -0.826 local terms energy: -237.554303 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -62.732 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: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -648.560495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.560495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.560495 (E_RNA) where: Base-Base interactions energy: -429.365 where: short stacking energy: -201.878 Base-Backbone interact. energy: -1.402 local terms energy: -217.793565 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -32.126 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: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -652.831273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.831273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.831273 (E_RNA) where: Base-Base interactions energy: -442.299 where: short stacking energy: -190.945 Base-Backbone interact. energy: -3.409 local terms energy: -207.122816 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -48.818 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: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -601.898818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.898818 (E_RNA) where: Base-Base interactions energy: -400.579 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.062 local terms energy: -201.257417 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -47.427 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: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -492.421930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.421930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.421930 (E_RNA) where: Base-Base interactions energy: -310.045 where: short stacking energy: -143.277 Base-Backbone interact. energy: 0.031 local terms energy: -182.408341 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -440.170170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.170170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.170170 (E_RNA) where: Base-Base interactions energy: -276.690 where: short stacking energy: -123.994 Base-Backbone interact. energy: 0.011 local terms energy: -163.490830 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -23.089 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -282.172541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.172541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.172541 (E_RNA) where: Base-Base interactions energy: -146.788 where: short stacking energy: -88.882 Base-Backbone interact. energy: -1.129 local terms energy: -134.254897 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -0.427 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: 175 Temperature: 1.350000 Total energy: -202.982431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.982431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.982431 (E_RNA) where: Base-Base interactions energy: -93.966 where: short stacking energy: -75.759 Base-Backbone interact. energy: 2.231 local terms energy: -111.247519 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: 1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -796.073739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.073739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.073739 (E_RNA) where: Base-Base interactions energy: -574.977 where: short stacking energy: -216.358 Base-Backbone interact. energy: -1.644 local terms energy: -219.453667 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -48.662 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -745.745427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.745427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.745427 (E_RNA) where: Base-Base interactions energy: -492.353 where: short stacking energy: -227.515 Base-Backbone interact. energy: -1.074 local terms energy: -252.318491 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -69.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -712.941547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.941547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.941547 (E_RNA) where: Base-Base interactions energy: -471.904 where: short stacking energy: -200.697 Base-Backbone interact. energy: -0.542 local terms energy: -240.495405 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -61.429 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: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -676.888119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.888119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.888119 (E_RNA) where: Base-Base interactions energy: -464.157 where: short stacking energy: -215.020 Base-Backbone interact. energy: -0.725 local terms energy: -212.006838 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -62.981 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: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -617.901730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.901730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.901730 (E_RNA) where: Base-Base interactions energy: -418.895 where: short stacking energy: -168.631 Base-Backbone interact. energy: -2.340 local terms energy: -196.667361 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -603.179507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.179507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.179507 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -190.144 Base-Backbone interact. energy: -0.715 local terms energy: -197.899232 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -527.214531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.214531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.214531 (E_RNA) where: Base-Base interactions energy: -341.659 where: short stacking energy: -156.156 Base-Backbone interact. energy: -1.238 local terms energy: -184.318281 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -40.053 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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -457.305274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.305274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.305274 (E_RNA) where: Base-Base interactions energy: -284.362 where: short stacking energy: -135.836 Base-Backbone interact. energy: -1.711 local terms energy: -171.232716 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -297.089366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.089366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.089366 (E_RNA) where: Base-Base interactions energy: -146.584 where: short stacking energy: -75.319 Base-Backbone interact. energy: 0.443 local terms energy: -150.948134 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -230.696931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.696931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.696931 (E_RNA) where: Base-Base interactions energy: -69.215 where: short stacking energy: -63.128 Base-Backbone interact. energy: -0.076 local terms energy: -161.406149 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -808.743066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.743066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.743066 (E_RNA) where: Base-Base interactions energy: -590.058 where: short stacking energy: -228.064 Base-Backbone interact. energy: -2.264 local terms energy: -216.421340 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -52.947 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: 177 Temperature: 0.950000 Total energy: -750.649118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.649118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.649118 (E_RNA) where: Base-Base interactions energy: -496.130 where: short stacking energy: -231.739 Base-Backbone interact. energy: -0.268 local terms energy: -254.251314 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -36.921 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: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -710.063918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.063918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.063918 (E_RNA) where: Base-Base interactions energy: -491.190 where: short stacking energy: -207.162 Base-Backbone interact. energy: -0.345 local terms energy: -218.529021 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -58.120 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: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -657.851132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.851132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.851132 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -186.626 Base-Backbone interact. energy: -0.810 local terms energy: -228.028942 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -50.603 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: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -634.619965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.619965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.619965 (E_RNA) where: Base-Base interactions energy: -414.508 where: short stacking energy: -204.292 Base-Backbone interact. energy: -0.853 local terms energy: -219.258706 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -52.772 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -602.106576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.106576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.106576 (E_RNA) where: Base-Base interactions energy: -406.665 where: short stacking energy: -181.502 Base-Backbone interact. energy: -0.533 local terms energy: -194.907789 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -522.382115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.382115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.382115 (E_RNA) where: Base-Base interactions energy: -342.694 where: short stacking energy: -168.122 Base-Backbone interact. energy: -1.376 local terms energy: -178.312020 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -472.606684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.606684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.606684 (E_RNA) where: Base-Base interactions energy: -289.002 where: short stacking energy: -123.363 Base-Backbone interact. energy: 1.576 local terms energy: -185.180761 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -286.942692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.942692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.942692 (E_RNA) where: Base-Base interactions energy: -153.897 where: short stacking energy: -94.751 Base-Backbone interact. energy: -1.734 local terms energy: -131.312301 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -197.555969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.555969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.555969 (E_RNA) where: Base-Base interactions energy: -67.755 where: short stacking energy: -60.669 Base-Backbone interact. energy: -0.625 local terms energy: -129.176015 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: 4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -794.483075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.483075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.483075 (E_RNA) where: Base-Base interactions energy: -568.852 where: short stacking energy: -205.656 Base-Backbone interact. energy: 5.695 local terms energy: -231.325512 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -53.244 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: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -771.327744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.327744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.327744 (E_RNA) where: Base-Base interactions energy: -521.941 where: short stacking energy: -233.554 Base-Backbone interact. energy: -0.251 local terms energy: -249.135511 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -71.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -728.625229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.625229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.625229 (E_RNA) where: Base-Base interactions energy: -481.543 where: short stacking energy: -202.025 Base-Backbone interact. energy: -1.415 local terms energy: -245.667404 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -66.519 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -662.324792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.324792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.324792 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -198.537 Base-Backbone interact. energy: -1.907 local terms energy: -224.353699 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -54.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -637.515904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.515904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.515904 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -188.769 Base-Backbone interact. energy: 0.051 local terms energy: -207.095309 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -614.632554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.632554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.632554 (E_RNA) where: Base-Base interactions energy: -408.984 where: short stacking energy: -192.874 Base-Backbone interact. energy: 0.866 local terms energy: -206.514654 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -527.678611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.678611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.678611 (E_RNA) where: Base-Base interactions energy: -341.581 where: short stacking energy: -165.202 Base-Backbone interact. energy: 0.738 local terms energy: -186.835995 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -457.214576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.214576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.214576 (E_RNA) where: Base-Base interactions energy: -277.972 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.715 local terms energy: -178.528419 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -222.806085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.806085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.806085 (E_RNA) where: Base-Base interactions energy: -86.574 where: short stacking energy: -71.442 Base-Backbone interact. energy: -0.500 local terms energy: -135.732005 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -248.713964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.713964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.713964 (E_RNA) where: Base-Base interactions energy: -123.026 where: short stacking energy: -81.892 Base-Backbone interact. energy: 6.458 local terms energy: -132.146008 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -792.707504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.707504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.707504 (E_RNA) where: Base-Base interactions energy: -566.636 where: short stacking energy: -206.228 Base-Backbone interact. energy: -1.100 local terms energy: -224.971039 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -32.480 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: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -770.045818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.045818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.045818 (E_RNA) where: Base-Base interactions energy: -525.452 where: short stacking energy: -229.546 Base-Backbone interact. energy: -0.668 local terms energy: -243.926136 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -75.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -705.733477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.733477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.733477 (E_RNA) where: Base-Base interactions energy: -473.534 where: short stacking energy: -203.913 Base-Backbone interact. energy: -1.789 local terms energy: -230.411116 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -59.810 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -647.474532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.474532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.474532 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -198.872 Base-Backbone interact. energy: -0.911 local terms energy: -222.224674 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -57.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -649.462066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.462066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.462066 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -198.882 Base-Backbone interact. energy: -0.388 local terms energy: -220.532098 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -24.089 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -582.579338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.579338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.579338 (E_RNA) where: Base-Base interactions energy: -371.228 where: short stacking energy: -181.963 Base-Backbone interact. energy: 0.428 local terms energy: -211.779396 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -520.260421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.260421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.260421 (E_RNA) where: Base-Base interactions energy: -337.396 where: short stacking energy: -161.573 Base-Backbone interact. energy: 0.210 local terms energy: -183.074611 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -39.318 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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -445.714520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.714520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.714520 (E_RNA) where: Base-Base interactions energy: -267.949 where: short stacking energy: -123.046 Base-Backbone interact. energy: -0.315 local terms energy: -177.450579 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -221.526119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.526119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.526119 (E_RNA) where: Base-Base interactions energy: -87.028 where: short stacking energy: -79.609 Base-Backbone interact. energy: 2.053 local terms energy: -136.550938 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -13.943 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: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -216.888654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.888654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.888654 (E_RNA) where: Base-Base interactions energy: -92.372 where: short stacking energy: -86.668 Base-Backbone interact. energy: -0.534 local terms energy: -123.982852 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -2.750 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: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -780.985680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.985680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.985680 (E_RNA) where: Base-Base interactions energy: -533.931 where: short stacking energy: -226.551 Base-Backbone interact. energy: -1.084 local terms energy: -245.971176 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -76.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -773.485623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.485623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.485623 (E_RNA) where: Base-Base interactions energy: -555.044 where: short stacking energy: -198.093 Base-Backbone interact. energy: -0.335 local terms energy: -218.106158 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -719.805817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.805817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.805817 (E_RNA) where: Base-Base interactions energy: -498.477 where: short stacking energy: -206.545 Base-Backbone interact. energy: -1.008 local terms energy: -220.320641 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -61.291 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: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -644.836911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.836911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.836911 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -204.500 Base-Backbone interact. energy: -1.869 local terms energy: -212.313634 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -658.555435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.555435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.555435 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -197.072 Base-Backbone interact. energy: -0.470 local terms energy: -209.634562 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -61.212 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: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -568.712296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.712296 (E_RNA) where: Base-Base interactions energy: -397.693 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.862 local terms energy: -170.156752 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -506.074983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.074983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.074983 (E_RNA) where: Base-Base interactions energy: -302.685 where: short stacking energy: -153.521 Base-Backbone interact. energy: -1.728 local terms energy: -201.662180 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -39.086 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: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -449.201610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.201610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.201610 (E_RNA) where: Base-Base interactions energy: -283.208 where: short stacking energy: -136.919 Base-Backbone interact. energy: -1.108 local terms energy: -164.885335 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -223.860493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.860493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.860493 (E_RNA) where: Base-Base interactions energy: -80.088 where: short stacking energy: -68.411 Base-Backbone interact. energy: -1.397 local terms energy: -142.375533 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: 3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -214.028624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.028624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.028624 (E_RNA) where: Base-Base interactions energy: -75.665 where: short stacking energy: -70.001 Base-Backbone interact. energy: -1.180 local terms energy: -137.183143 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -6.115 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: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -788.662681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.662681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.662681 (E_RNA) where: Base-Base interactions energy: -542.099 where: short stacking energy: -236.767 Base-Backbone interact. energy: -0.889 local terms energy: -245.674096 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -74.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -764.924359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.924359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.924359 (E_RNA) where: Base-Base interactions energy: -542.827 where: short stacking energy: -199.167 Base-Backbone interact. energy: -2.474 local terms energy: -219.623153 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -732.822512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.822512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.822512 (E_RNA) where: Base-Base interactions energy: -493.384 where: short stacking energy: -206.038 Base-Backbone interact. energy: -0.103 local terms energy: -239.335553 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -64.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -619.644168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.644168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.644168 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -186.204 Base-Backbone interact. energy: -0.253 local terms energy: -205.960291 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -55.446 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: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -638.396056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.396056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.396056 (E_RNA) where: Base-Base interactions energy: -446.153 where: short stacking energy: -195.001 Base-Backbone interact. energy: -1.297 local terms energy: -190.946091 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -51.601 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: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -574.939895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.939895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.939895 (E_RNA) where: Base-Base interactions energy: -384.164 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.276 local terms energy: -190.499865 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -493.695755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.695755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.695755 (E_RNA) where: Base-Base interactions energy: -311.188 where: short stacking energy: -148.883 Base-Backbone interact. energy: 0.205 local terms energy: -182.712889 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -446.121187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.121187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.121187 (E_RNA) where: Base-Base interactions energy: -270.631 where: short stacking energy: -129.452 Base-Backbone interact. energy: 2.792 local terms energy: -178.281773 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -241.576289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.576289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.576289 (E_RNA) where: Base-Base interactions energy: -102.683 where: short stacking energy: -67.362 Base-Backbone interact. energy: -0.025 local terms energy: -138.868319 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: 2.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -201.661278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.661278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.661278 (E_RNA) where: Base-Base interactions energy: -80.482 where: short stacking energy: -66.974 Base-Backbone interact. energy: -2.565 local terms energy: -118.614189 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: 7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -781.872033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.872033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.872033 (E_RNA) where: Base-Base interactions energy: -554.757 where: short stacking energy: -187.517 Base-Backbone interact. energy: -0.562 local terms energy: -226.552724 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -40.924 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: 182 Temperature: 0.950000 Total energy: -752.631851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.631851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.631851 (E_RNA) where: Base-Base interactions energy: -515.395 where: short stacking energy: -224.790 Base-Backbone interact. energy: -1.145 local terms energy: -236.092131 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -27.804 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: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -726.993599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.993599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.993599 (E_RNA) where: Base-Base interactions energy: -506.879 where: short stacking energy: -215.226 Base-Backbone interact. energy: -0.001 local terms energy: -220.114337 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -63.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -632.877127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.877127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.877127 (E_RNA) where: Base-Base interactions energy: -429.083 where: short stacking energy: -194.475 Base-Backbone interact. energy: -0.694 local terms energy: -203.099856 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -652.415850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.415850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.415850 (E_RNA) where: Base-Base interactions energy: -441.054 where: short stacking energy: -194.829 Base-Backbone interact. energy: -1.027 local terms energy: -210.334986 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -48.865 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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -596.201333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.201333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.201333 (E_RNA) where: Base-Base interactions energy: -388.633 where: short stacking energy: -191.409 Base-Backbone interact. energy: -1.682 local terms energy: -205.885710 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -52.053 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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -540.024169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.024169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.024169 (E_RNA) where: Base-Base interactions energy: -334.803 where: short stacking energy: -162.935 Base-Backbone interact. energy: -1.062 local terms energy: -204.159031 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -440.821483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.821483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.821483 (E_RNA) where: Base-Base interactions energy: -274.662 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.253 local terms energy: -165.906775 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -15.269 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -238.438906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.438906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.438906 (E_RNA) where: Base-Base interactions energy: -100.310 where: short stacking energy: -85.182 Base-Backbone interact. energy: 0.893 local terms energy: -139.021282 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -15.359 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: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -207.806824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.806824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.806824 (E_RNA) where: Base-Base interactions energy: -69.506 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.645 local terms energy: -137.655675 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: 2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -781.949638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.949638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.949638 (E_RNA) where: Base-Base interactions energy: -563.750 where: short stacking energy: -203.431 Base-Backbone interact. energy: -1.685 local terms energy: -216.514705 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -742.430958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.430958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.430958 (E_RNA) where: Base-Base interactions energy: -499.872 where: short stacking energy: -215.945 Base-Backbone interact. energy: -1.722 local terms energy: -240.837508 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -69.168 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: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -743.961856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.961856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.961856 (E_RNA) where: Base-Base interactions energy: -503.228 where: short stacking energy: -239.973 Base-Backbone interact. energy: -0.984 local terms energy: -239.749553 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -71.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -663.186610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.186610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.186610 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -207.660 Base-Backbone interact. energy: -1.226 local terms energy: -216.698586 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -25.526 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: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -640.541235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.541235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.541235 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -201.966 Base-Backbone interact. energy: -1.669 local terms energy: -216.552778 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -607.899073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.899073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.899073 (E_RNA) where: Base-Base interactions energy: -400.666 where: short stacking energy: -173.460 Base-Backbone interact. energy: 2.026 local terms energy: -209.259424 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -523.928223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.928223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.928223 (E_RNA) where: Base-Base interactions energy: -324.612 where: short stacking energy: -155.602 Base-Backbone interact. energy: 1.400 local terms energy: -200.715625 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -34.132 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -442.034258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.034258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.034258 (E_RNA) where: Base-Base interactions energy: -284.406 where: short stacking energy: -127.233 Base-Backbone interact. energy: 0.620 local terms energy: -158.247560 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -19.740 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: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -235.937285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.937285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.937285 (E_RNA) where: Base-Base interactions energy: -98.280 where: short stacking energy: -85.396 Base-Backbone interact. energy: -0.719 local terms energy: -136.938284 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -7.587 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: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -207.434517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.434517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.434517 (E_RNA) where: Base-Base interactions energy: -78.858 where: short stacking energy: -71.556 Base-Backbone interact. energy: 1.038 local terms energy: -129.614918 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -783.915966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.915966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.915966 (E_RNA) where: Base-Base interactions energy: -548.627 where: short stacking energy: -194.048 Base-Backbone interact. energy: -1.319 local terms energy: -233.970239 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -761.599407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.599407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.599407 (E_RNA) where: Base-Base interactions energy: -527.022 where: short stacking energy: -222.144 Base-Backbone interact. energy: -1.401 local terms energy: -233.176426 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -23.100 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: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -723.178026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.178026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.178026 (E_RNA) where: Base-Base interactions energy: -469.973 where: short stacking energy: -222.191 Base-Backbone interact. energy: -1.094 local terms energy: -252.110726 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -70.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -670.699414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.699414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.699414 (E_RNA) where: Base-Base interactions energy: -439.132 where: short stacking energy: -204.924 Base-Backbone interact. energy: -0.803 local terms energy: -230.763646 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -60.937 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -608.035918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.035918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.035918 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -169.930 Base-Backbone interact. energy: -2.331 local terms energy: -207.813764 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -598.206464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.206464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.206464 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -176.285 Base-Backbone interact. energy: -0.930 local terms energy: -186.621518 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -510.925885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.925885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.925885 (E_RNA) where: Base-Base interactions energy: -333.733 where: short stacking energy: -145.913 Base-Backbone interact. energy: -0.151 local terms energy: -177.041158 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -469.391510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.391510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.391510 (E_RNA) where: Base-Base interactions energy: -303.723 where: short stacking energy: -140.071 Base-Backbone interact. energy: 0.145 local terms energy: -165.813852 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -34.729 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: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -249.825107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.825107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.825107 (E_RNA) where: Base-Base interactions energy: -102.646 where: short stacking energy: -70.690 Base-Backbone interact. energy: -0.337 local terms energy: -146.842638 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: 0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -207.986679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.986679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.986679 (E_RNA) where: Base-Base interactions energy: -72.933 where: short stacking energy: -63.722 Base-Backbone interact. energy: -0.971 local terms energy: -134.082391 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -778.104100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.104100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.104100 (E_RNA) where: Base-Base interactions energy: -550.964 where: short stacking energy: -204.930 Base-Backbone interact. energy: -3.305 local terms energy: -223.835146 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -748.874002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.874002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.874002 (E_RNA) where: Base-Base interactions energy: -503.187 where: short stacking energy: -226.331 Base-Backbone interact. energy: -1.387 local terms energy: -244.300176 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -73.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -722.274853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.274853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.274853 (E_RNA) where: Base-Base interactions energy: -494.378 where: short stacking energy: -211.093 Base-Backbone interact. energy: -1.026 local terms energy: -226.870994 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -67.030 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -663.091070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.091070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.091070 (E_RNA) where: Base-Base interactions energy: -438.321 where: short stacking energy: -196.155 Base-Backbone interact. energy: -1.861 local terms energy: -222.909324 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -640.597741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.597741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.597741 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -186.012 Base-Backbone interact. energy: -4.975 local terms energy: -208.926607 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -52.036 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: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -603.167641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.167641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.167641 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -175.370 Base-Backbone interact. energy: 0.060 local terms energy: -189.418302 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -521.663399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.663399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.663399 (E_RNA) where: Base-Base interactions energy: -329.177 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.924 local terms energy: -191.562858 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -36.273 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -486.933489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.933489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.933489 (E_RNA) where: Base-Base interactions energy: -302.390 where: short stacking energy: -153.299 Base-Backbone interact. energy: -1.459 local terms energy: -183.084073 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -32.945 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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -218.689632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.689632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.689632 (E_RNA) where: Base-Base interactions energy: -79.727 where: short stacking energy: -73.496 Base-Backbone interact. energy: 2.437 local terms energy: -141.399036 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: 1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -194.836585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.836585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.836585 (E_RNA) where: Base-Base interactions energy: -67.437 where: short stacking energy: -49.184 Base-Backbone interact. energy: -1.005 local terms energy: -126.394972 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: 2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -774.681766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.681766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.681766 (E_RNA) where: Base-Base interactions energy: -547.123 where: short stacking energy: -198.999 Base-Backbone interact. energy: 1.908 local terms energy: -229.466388 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -52.035 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -779.173571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.173571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.173571 (E_RNA) where: Base-Base interactions energy: -527.352 where: short stacking energy: -243.809 Base-Backbone interact. energy: -0.452 local terms energy: -251.369126 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -74.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -742.625015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.625015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.625015 (E_RNA) where: Base-Base interactions energy: -512.938 where: short stacking energy: -209.061 Base-Backbone interact. energy: -0.703 local terms energy: -228.983621 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -58.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -652.869407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.869407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.869407 (E_RNA) where: Base-Base interactions energy: -418.412 where: short stacking energy: -200.972 Base-Backbone interact. energy: -1.302 local terms energy: -233.155131 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -56.415 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -645.663251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.663251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.663251 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -198.868 Base-Backbone interact. energy: -2.174 local terms energy: -212.122011 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -563.953196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.953196 (E_RNA) where: Base-Base interactions energy: -377.703 where: short stacking energy: -157.348 Base-Backbone interact. energy: -1.000 local terms energy: -185.250285 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -546.250677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.250677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.250677 (E_RNA) where: Base-Base interactions energy: -348.954 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.997 local terms energy: -196.299381 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -468.976296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.976296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.976296 (E_RNA) where: Base-Base interactions energy: -296.692 where: short stacking energy: -144.523 Base-Backbone interact. energy: 0.392 local terms energy: -172.676923 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -35.133 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: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -223.448566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.448566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.448566 (E_RNA) where: Base-Base interactions energy: -68.032 where: short stacking energy: -63.626 Base-Backbone interact. energy: 1.359 local terms energy: -156.776145 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -10.527 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: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -195.838146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.838146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.838146 (E_RNA) where: Base-Base interactions energy: -73.830 where: short stacking energy: -52.221 Base-Backbone interact. energy: 0.171 local terms energy: -122.179492 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: 2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -788.183079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.183079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.183079 (E_RNA) where: Base-Base interactions energy: -579.940 where: short stacking energy: -220.735 Base-Backbone interact. energy: -1.485 local terms energy: -206.758943 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -34.575 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -753.898773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.898773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.898773 (E_RNA) where: Base-Base interactions energy: -516.259 where: short stacking energy: -227.271 Base-Backbone interact. energy: -2.014 local terms energy: -235.626120 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -70.881 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -737.806174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.806174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.806174 (E_RNA) where: Base-Base interactions energy: -502.264 where: short stacking energy: -217.878 Base-Backbone interact. energy: -0.609 local terms energy: -234.932958 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -665.469952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.469952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.469952 (E_RNA) where: Base-Base interactions energy: -438.898 where: short stacking energy: -209.228 Base-Backbone interact. energy: -1.823 local terms energy: -224.748576 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -634.964741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.964741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.964741 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -200.808 Base-Backbone interact. energy: -0.793 local terms energy: -202.845885 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -53.280 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: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -582.672939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.672939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.672939 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -178.779 Base-Backbone interact. energy: -0.506 local terms energy: -187.924142 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -514.817521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.817521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.817521 (E_RNA) where: Base-Base interactions energy: -325.352 where: short stacking energy: -161.689 Base-Backbone interact. energy: -1.711 local terms energy: -187.754539 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -513.022959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.022959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.022959 (E_RNA) where: Base-Base interactions energy: -326.858 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.503 local terms energy: -185.662244 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -251.738435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.738435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.738435 (E_RNA) where: Base-Base interactions energy: -112.453 where: short stacking energy: -58.496 Base-Backbone interact. energy: 0.986 local terms energy: -140.271844 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: 1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -198.104420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.104420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.104420 (E_RNA) where: Base-Base interactions energy: -65.761 where: short stacking energy: -57.825 Base-Backbone interact. energy: 1.900 local terms energy: -134.243846 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -777.848910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.848910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.848910 (E_RNA) where: Base-Base interactions energy: -564.750 where: short stacking energy: -203.376 Base-Backbone interact. energy: 2.655 local terms energy: -215.753299 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -45.688 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: 188 Temperature: 0.950000 Total energy: -744.736077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.736077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.736077 (E_RNA) where: Base-Base interactions energy: -491.019 where: short stacking energy: -223.839 Base-Backbone interact. energy: -1.084 local terms energy: -252.632691 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -71.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -713.007497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.007497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.007497 (E_RNA) where: Base-Base interactions energy: -471.777 where: short stacking energy: -202.673 Base-Backbone interact. energy: 0.204 local terms energy: -241.434786 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -68.218 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: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -641.766488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.766488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.766488 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -180.431 Base-Backbone interact. energy: -1.839 local terms energy: -201.711603 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -618.049011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.049011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.049011 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -194.247 Base-Backbone interact. energy: -1.305 local terms energy: -215.792394 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -596.475650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.475650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.475650 (E_RNA) where: Base-Base interactions energy: -408.669 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.095 local terms energy: -187.711541 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -500.062164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.062164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.062164 (E_RNA) where: Base-Base interactions energy: -323.230 where: short stacking energy: -153.883 Base-Backbone interact. energy: 1.377 local terms energy: -178.209366 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -489.123151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.123151 (E_RNA) where: Base-Base interactions energy: -328.386 where: short stacking energy: -155.466 Base-Backbone interact. energy: 0.665 local terms energy: -161.402625 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -217.802490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.802490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.802490 (E_RNA) where: Base-Base interactions energy: -96.292 where: short stacking energy: -85.482 Base-Backbone interact. energy: -0.700 local terms energy: -120.810157 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -0.726 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -203.502463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.502463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.502463 (E_RNA) where: Base-Base interactions energy: -74.071 where: short stacking energy: -58.154 Base-Backbone interact. energy: -1.138 local terms energy: -128.294138 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: 2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -780.319906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.319906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.319906 (E_RNA) where: Base-Base interactions energy: -557.260 where: short stacking energy: -202.446 Base-Backbone interact. energy: -2.983 local terms energy: -220.077261 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -728.939862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.939862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.939862 (E_RNA) where: Base-Base interactions energy: -482.621 where: short stacking energy: -214.113 Base-Backbone interact. energy: -0.893 local terms energy: -245.426514 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -721.916412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.916412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.916412 (E_RNA) where: Base-Base interactions energy: -497.907 where: short stacking energy: -201.960 Base-Backbone interact. energy: -0.929 local terms energy: -223.080250 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -637.963035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.963035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.963035 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -179.312 Base-Backbone interact. energy: -2.133 local terms energy: -198.799283 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -42.634 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: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -635.583443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.583443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.583443 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -224.060 Base-Backbone interact. energy: -0.760 local terms energy: -205.871127 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -55.636 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: 189 Temperature: 1.150000 Total energy: -506.711244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.711244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.711244 (E_RNA) where: Base-Base interactions energy: -332.888 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.456 local terms energy: -173.367032 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -21.282 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -542.145169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.145169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.145169 (E_RNA) where: Base-Base interactions energy: -348.170 where: short stacking energy: -154.405 Base-Backbone interact. energy: -1.439 local terms energy: -192.536355 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -493.428401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.428401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.428401 (E_RNA) where: Base-Base interactions energy: -331.302 where: short stacking energy: -146.996 Base-Backbone interact. energy: 0.189 local terms energy: -162.314626 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -42.705 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -226.207455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.207455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.207455 (E_RNA) where: Base-Base interactions energy: -95.397 where: short stacking energy: -56.679 Base-Backbone interact. energy: -1.061 local terms energy: -129.749011 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: 3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -213.043904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.043904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.043904 (E_RNA) where: Base-Base interactions energy: -90.194 where: short stacking energy: -68.126 Base-Backbone interact. energy: 4.508 local terms energy: -127.357358 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: 2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -792.316963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.316963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.316963 (E_RNA) where: Base-Base interactions energy: -565.910 where: short stacking energy: -196.392 Base-Backbone interact. energy: -1.796 local terms energy: -224.611035 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -736.741234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.741234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.741234 (E_RNA) where: Base-Base interactions energy: -488.050 where: short stacking energy: -216.084 Base-Backbone interact. energy: -1.739 local terms energy: -246.952640 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -63.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -708.090203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.090203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.090203 (E_RNA) where: Base-Base interactions energy: -487.566 where: short stacking energy: -193.417 Base-Backbone interact. energy: 1.364 local terms energy: -221.887852 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -692.339618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.339618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.339618 (E_RNA) where: Base-Base interactions energy: -476.053 where: short stacking energy: -214.741 Base-Backbone interact. energy: -1.203 local terms energy: -215.082889 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -28.157 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: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -607.316785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316785 (E_RNA) where: Base-Base interactions energy: -377.375 where: short stacking energy: -166.456 Base-Backbone interact. energy: 0.547 local terms energy: -230.487919 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -32.369 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: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -511.779500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.779500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.779500 (E_RNA) where: Base-Base interactions energy: -325.659 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.298 local terms energy: -185.822592 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -20.283 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: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -537.732016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.732016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.732016 (E_RNA) where: Base-Base interactions energy: -352.709 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.731 local terms energy: -184.292224 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -473.417126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.417126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.417126 (E_RNA) where: Base-Base interactions energy: -306.554 where: short stacking energy: -141.343 Base-Backbone interact. energy: 0.453 local terms energy: -167.315963 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -219.826496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.826496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.826496 (E_RNA) where: Base-Base interactions energy: -65.826 where: short stacking energy: -55.836 Base-Backbone interact. energy: -0.060 local terms energy: -153.940757 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: 5.174 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: 190 Temperature: 1.350000 Total energy: -202.444085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.444085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.444085 (E_RNA) where: Base-Base interactions energy: -65.283 where: short stacking energy: -53.999 Base-Backbone interact. energy: -1.482 local terms energy: -135.679357 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -784.155930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.155930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.155930 (E_RNA) where: Base-Base interactions energy: -552.562 where: short stacking energy: -212.993 Base-Backbone interact. energy: -1.415 local terms energy: -230.178479 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -53.425 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: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -729.202766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.202766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.202766 (E_RNA) where: Base-Base interactions energy: -485.923 where: short stacking energy: -217.350 Base-Backbone interact. energy: -1.266 local terms energy: -242.013589 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -63.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -720.338884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.338884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.338884 (E_RNA) where: Base-Base interactions energy: -495.109 where: short stacking energy: -191.722 Base-Backbone interact. energy: 0.443 local terms energy: -225.672477 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -32.184 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: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -698.939969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.939969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.939969 (E_RNA) where: Base-Base interactions energy: -476.103 where: short stacking energy: -209.517 Base-Backbone interact. energy: -2.609 local terms energy: -220.227303 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -618.253450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.253450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.253450 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -211.782 Base-Backbone interact. energy: 0.154 local terms energy: -216.653264 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -58.407 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: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -561.405060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.405060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.405060 (E_RNA) where: Base-Base interactions energy: -375.823 where: short stacking energy: -159.580 Base-Backbone interact. energy: -2.364 local terms energy: -183.218895 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -45.486 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: 191 Temperature: 1.200000 Total energy: -541.016747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.016747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.016747 (E_RNA) where: Base-Base interactions energy: -342.158 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.544 local terms energy: -198.314724 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -47.711 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: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -443.685444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.685444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.685444 (E_RNA) where: Base-Base interactions energy: -278.646 where: short stacking energy: -128.550 Base-Backbone interact. energy: -1.008 local terms energy: -164.031002 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -24.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -212.718815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.718815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.718815 (E_RNA) where: Base-Base interactions energy: -79.553 where: short stacking energy: -76.339 Base-Backbone interact. energy: 0.253 local terms energy: -133.418502 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -3.491 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: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -205.578005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.578005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.578005 (E_RNA) where: Base-Base interactions energy: -73.436 where: short stacking energy: -60.209 Base-Backbone interact. energy: 1.047 local terms energy: -133.189033 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -22.286 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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -787.389129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.389129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.389129 (E_RNA) where: Base-Base interactions energy: -542.254 where: short stacking energy: -214.304 Base-Backbone interact. energy: -3.791 local terms energy: -241.343812 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -735.706490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.706490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.706490 (E_RNA) where: Base-Base interactions energy: -499.246 where: short stacking energy: -216.481 Base-Backbone interact. energy: -2.480 local terms energy: -233.981426 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -67.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -697.693257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.693257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.693257 (E_RNA) where: Base-Base interactions energy: -477.584 where: short stacking energy: -218.531 Base-Backbone interact. energy: -3.680 local terms energy: -216.429676 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -60.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -705.559705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.559705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.559705 (E_RNA) where: Base-Base interactions energy: -488.261 where: short stacking energy: -198.813 Base-Backbone interact. energy: -1.244 local terms energy: -216.055003 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -57.800 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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -609.281666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.281666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.281666 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -199.604 Base-Backbone interact. energy: -1.438 local terms energy: -204.421133 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -607.194270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.194270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.194270 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.541 local terms energy: -199.221108 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -48.305 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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -519.514065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.514065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.514065 (E_RNA) where: Base-Base interactions energy: -321.523 where: short stacking energy: -155.718 Base-Backbone interact. energy: -1.116 local terms energy: -196.875233 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -393.319982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.319982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.319982 (E_RNA) where: Base-Base interactions energy: -234.969 where: short stacking energy: -110.290 Base-Backbone interact. energy: -0.074 local terms energy: -158.276792 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -248.138685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.138685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.138685 (E_RNA) where: Base-Base interactions energy: -99.282 where: short stacking energy: -88.002 Base-Backbone interact. energy: -0.590 local terms energy: -148.266989 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -240.902403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.902403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.902403 (E_RNA) where: Base-Base interactions energy: -91.884 where: short stacking energy: -78.364 Base-Backbone interact. energy: 0.913 local terms energy: -149.930820 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -778.199913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.199913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.199913 (E_RNA) where: Base-Base interactions energy: -543.801 where: short stacking energy: -190.971 Base-Backbone interact. energy: -1.745 local terms energy: -232.653994 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -703.454629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.454629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.454629 (E_RNA) where: Base-Base interactions energy: -458.391 where: short stacking energy: -215.371 Base-Backbone interact. energy: -0.502 local terms energy: -244.560933 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -719.210770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.210770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.210770 (E_RNA) where: Base-Base interactions energy: -491.988 where: short stacking energy: -227.069 Base-Backbone interact. energy: -0.176 local terms energy: -227.046382 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -75.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -694.427552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.427552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.427552 (E_RNA) where: Base-Base interactions energy: -479.850 where: short stacking energy: -200.607 Base-Backbone interact. energy: -1.068 local terms energy: -213.508727 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -54.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -602.148619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.148619 (E_RNA) where: Base-Base interactions energy: -369.193 where: short stacking energy: -180.541 Base-Backbone interact. energy: -0.660 local terms energy: -232.295421 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -589.542571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.542571 (E_RNA) where: Base-Base interactions energy: -395.276 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.789 local terms energy: -193.478265 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -47.918 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: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -512.117934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.117934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.117934 (E_RNA) where: Base-Base interactions energy: -333.952 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.387 local terms energy: -177.779595 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -28.077 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -414.562550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.562550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.562550 (E_RNA) where: Base-Base interactions energy: -243.852 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.308 local terms energy: -170.402496 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -21.411 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: 193 Temperature: 1.300000 Total energy: -217.508525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.508525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.508525 (E_RNA) where: Base-Base interactions energy: -77.248 where: short stacking energy: -56.840 Base-Backbone interact. energy: -1.303 local terms energy: -138.957490 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: 2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -200.406026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.406026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.406026 (E_RNA) where: Base-Base interactions energy: -63.082 where: short stacking energy: -49.666 Base-Backbone interact. energy: -0.717 local terms energy: -136.607262 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: 9.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -792.012711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.012711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.012711 (E_RNA) where: Base-Base interactions energy: -566.132 where: short stacking energy: -205.995 Base-Backbone interact. energy: -2.416 local terms energy: -223.463944 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -50.543 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: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -701.113573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.113573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.113573 (E_RNA) where: Base-Base interactions energy: -477.881 where: short stacking energy: -229.860 Base-Backbone interact. energy: -0.797 local terms energy: -222.435056 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -719.072012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.072012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.072012 (E_RNA) where: Base-Base interactions energy: -482.656 where: short stacking energy: -224.034 Base-Backbone interact. energy: 0.884 local terms energy: -237.299651 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -65.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -697.522561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.522561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.522561 (E_RNA) where: Base-Base interactions energy: -484.264 where: short stacking energy: -194.863 Base-Backbone interact. energy: -1.075 local terms energy: -212.184194 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -631.983219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.983219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.983219 (E_RNA) where: Base-Base interactions energy: -432.818 where: short stacking energy: -181.901 Base-Backbone interact. energy: -1.100 local terms energy: -198.065139 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -553.807818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.807818 (E_RNA) where: Base-Base interactions energy: -354.031 where: short stacking energy: -182.869 Base-Backbone interact. energy: -0.525 local terms energy: -199.252297 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -502.685829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.685829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.685829 (E_RNA) where: Base-Base interactions energy: -320.193 where: short stacking energy: -152.063 Base-Backbone interact. energy: -1.129 local terms energy: -181.363451 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -485.406912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.406912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.406912 (E_RNA) where: Base-Base interactions energy: -311.370 where: short stacking energy: -141.186 Base-Backbone interact. energy: 0.100 local terms energy: -174.137201 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -30.325 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: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -217.964569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.964569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.964569 (E_RNA) where: Base-Base interactions energy: -88.675 where: short stacking energy: -76.178 Base-Backbone interact. energy: 1.146 local terms energy: -130.435356 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -199.937310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.937310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.937310 (E_RNA) where: Base-Base interactions energy: -57.159 where: short stacking energy: -48.186 Base-Backbone interact. energy: 1.655 local terms energy: -144.432974 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: 0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -798.450732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.450732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.450732 (E_RNA) where: Base-Base interactions energy: -568.435 where: short stacking energy: -205.565 Base-Backbone interact. energy: -1.357 local terms energy: -228.658408 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -48.660 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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -704.469282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.469282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.469282 (E_RNA) where: Base-Base interactions energy: -465.480 where: short stacking energy: -212.146 Base-Backbone interact. energy: -2.314 local terms energy: -236.675394 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -62.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -720.046114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.046114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.046114 (E_RNA) where: Base-Base interactions energy: -501.557 where: short stacking energy: -241.390 Base-Backbone interact. energy: -0.202 local terms energy: -218.287589 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -64.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -646.688224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.688224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.688224 (E_RNA) where: Base-Base interactions energy: -439.711 where: short stacking energy: -185.602 Base-Backbone interact. energy: -3.202 local terms energy: -203.775623 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -48.064 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -663.959574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.959574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.959574 (E_RNA) where: Base-Base interactions energy: -468.554 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.818 local terms energy: -194.588440 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -52.497 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: 195 Temperature: 1.150000 Total energy: -527.223249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.223249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.223249 (E_RNA) where: Base-Base interactions energy: -340.572 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.650 local terms energy: -186.001984 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -530.592949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.592949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.592949 (E_RNA) where: Base-Base interactions energy: -346.414 where: short stacking energy: -156.639 Base-Backbone interact. energy: -0.229 local terms energy: -183.950372 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -21.220 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: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -486.492185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.492185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.492185 (E_RNA) where: Base-Base interactions energy: -317.127 where: short stacking energy: -149.150 Base-Backbone interact. energy: 0.451 local terms energy: -169.817065 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -34.895 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: 195 Temperature: 1.300000 Total energy: -222.868074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.868074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.868074 (E_RNA) where: Base-Base interactions energy: -71.540 where: short stacking energy: -63.748 Base-Backbone interact. energy: -0.713 local terms energy: -150.615320 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -197.293107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.293107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.293107 (E_RNA) where: Base-Base interactions energy: -70.864 where: short stacking energy: -51.563 Base-Backbone interact. energy: 0.405 local terms energy: -126.834378 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -797.714251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.714251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.714251 (E_RNA) where: Base-Base interactions energy: -575.702 where: short stacking energy: -206.196 Base-Backbone interact. energy: 0.831 local terms energy: -222.842415 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -53.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -684.200419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.200419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.200419 (E_RNA) where: Base-Base interactions energy: -456.450 where: short stacking energy: -210.871 Base-Backbone interact. energy: -2.649 local terms energy: -225.101344 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -56.649 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: 196 Temperature: 1.000000 Total energy: -749.616154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.616154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.616154 (E_RNA) where: Base-Base interactions energy: -497.145 where: short stacking energy: -241.201 Base-Backbone interact. energy: -0.721 local terms energy: -251.749788 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -74.701 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: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -647.843350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.843350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.843350 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -192.111 Base-Backbone interact. energy: -1.522 local terms energy: -216.307765 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -690.181310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.181310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.181310 (E_RNA) where: Base-Base interactions energy: -483.018 where: short stacking energy: -189.967 Base-Backbone interact. energy: -0.428 local terms energy: -206.735398 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -53.366 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -556.775420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.775420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.775420 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -186.830 Base-Backbone interact. energy: -0.802 local terms energy: -184.209603 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -54.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -506.186166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.186166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.186166 (E_RNA) where: Base-Base interactions energy: -319.636 where: short stacking energy: -151.297 Base-Backbone interact. energy: -1.079 local terms energy: -185.471826 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -501.056108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.056108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.056108 (E_RNA) where: Base-Base interactions energy: -318.657 where: short stacking energy: -141.127 Base-Backbone interact. energy: -1.563 local terms energy: -180.836480 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -26.990 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: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -241.866658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.866658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.866658 (E_RNA) where: Base-Base interactions energy: -106.524 where: short stacking energy: -80.653 Base-Backbone interact. energy: 7.939 local terms energy: -143.281860 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -201.530165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.530165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.530165 (E_RNA) where: Base-Base interactions energy: -73.601 where: short stacking energy: -64.069 Base-Backbone interact. energy: 6.111 local terms energy: -134.040277 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: 0.592 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: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -787.250226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.250226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.250226 (E_RNA) where: Base-Base interactions energy: -567.582 where: short stacking energy: -205.951 Base-Backbone interact. energy: -2.400 local terms energy: -217.267947 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -47.993 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: 197 Temperature: 0.950000 Total energy: -720.346942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.346942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.346942 (E_RNA) where: Base-Base interactions energy: -487.973 where: short stacking energy: -229.870 Base-Backbone interact. energy: -1.244 local terms energy: -231.130057 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -65.527 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: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -663.415822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.415822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.415822 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -192.970 Base-Backbone interact. energy: -1.169 local terms energy: -231.133382 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -711.137651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.137651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.137651 (E_RNA) where: Base-Base interactions energy: -499.106 where: short stacking energy: -175.623 Base-Backbone interact. energy: -1.373 local terms energy: -210.658983 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -640.801027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.801027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.801027 (E_RNA) where: Base-Base interactions energy: -415.158 where: short stacking energy: -190.813 Base-Backbone interact. energy: -0.841 local terms energy: -224.802193 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -54.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -569.349607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.349607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.349607 (E_RNA) where: Base-Base interactions energy: -375.056 where: short stacking energy: -182.861 Base-Backbone interact. energy: -1.848 local terms energy: -192.446063 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -525.841018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.841018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.841018 (E_RNA) where: Base-Base interactions energy: -340.621 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.475 local terms energy: -184.745821 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -33.515 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: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -535.110079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.110079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.110079 (E_RNA) where: Base-Base interactions energy: -352.660 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.302 local terms energy: -182.148051 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -236.857893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.857893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.857893 (E_RNA) where: Base-Base interactions energy: -116.328 where: short stacking energy: -82.836 Base-Backbone interact. energy: 6.565 local terms energy: -127.095317 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: 3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -198.209231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.209231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.209231 (E_RNA) where: Base-Base interactions energy: -69.114 where: short stacking energy: -53.236 Base-Backbone interact. energy: -0.288 local terms energy: -128.807059 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: 6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -793.957705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.957705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.957705 (E_RNA) where: Base-Base interactions energy: -558.140 where: short stacking energy: -216.145 Base-Backbone interact. energy: -1.863 local terms energy: -233.955069 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -722.738690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.738690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.738690 (E_RNA) where: Base-Base interactions energy: -490.194 where: short stacking energy: -219.626 Base-Backbone interact. energy: -1.773 local terms energy: -230.771181 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -719.338523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.338523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.338523 (E_RNA) where: Base-Base interactions energy: -493.050 where: short stacking energy: -187.280 Base-Backbone interact. energy: -0.254 local terms energy: -226.034646 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -29.757 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: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -636.643613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.643613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.643613 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -191.775 Base-Backbone interact. energy: -0.714 local terms energy: -204.010698 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -54.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -579.500378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.500378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.500378 (E_RNA) where: Base-Base interactions energy: -368.734 where: short stacking energy: -169.387 Base-Backbone interact. energy: -1.414 local terms energy: -209.352901 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -49.677 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: 198 Temperature: 1.150000 Total energy: -646.771594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.771594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.771594 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -201.257 Base-Backbone interact. energy: -1.295 local terms energy: -215.165674 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -62.291 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: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -513.254135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.254135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.254135 (E_RNA) where: Base-Base interactions energy: -318.757 where: short stacking energy: -151.661 Base-Backbone interact. energy: 0.554 local terms energy: -195.051467 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -35.990 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -488.066318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.066318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.066318 (E_RNA) where: Base-Base interactions energy: -314.353 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.916 local terms energy: -172.797289 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -227.995669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.995669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.995669 (E_RNA) where: Base-Base interactions energy: -96.099 where: short stacking energy: -82.572 Base-Backbone interact. energy: -1.356 local terms energy: -130.540441 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -213.244983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.244983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.244983 (E_RNA) where: Base-Base interactions energy: -85.410 where: short stacking energy: -51.237 Base-Backbone interact. energy: 7.983 local terms energy: -135.817873 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: 10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -802.508822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.508822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.508822 (E_RNA) where: Base-Base interactions energy: -575.623 where: short stacking energy: -214.964 Base-Backbone interact. energy: -1.917 local terms energy: -224.968719 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -735.185978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.185978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.185978 (E_RNA) where: Base-Base interactions energy: -494.178 where: short stacking energy: -226.937 Base-Backbone interact. energy: -1.495 local terms energy: -239.513457 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -71.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -727.648389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.648389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.648389 (E_RNA) where: Base-Base interactions energy: -510.515 where: short stacking energy: -198.656 Base-Backbone interact. energy: -1.205 local terms energy: -215.928443 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -54.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -655.140516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.140516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.140516 (E_RNA) where: Base-Base interactions energy: -444.319 where: short stacking energy: -196.199 Base-Backbone interact. energy: 2.395 local terms energy: -213.216048 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -54.245 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -585.295268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.295268 (E_RNA) where: Base-Base interactions energy: -385.945 where: short stacking energy: -186.936 Base-Backbone interact. energy: -1.295 local terms energy: -198.055787 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -595.098869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.098869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098869 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -183.653 Base-Backbone interact. energy: -1.379 local terms energy: -180.970774 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -529.127605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.127605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.127605 (E_RNA) where: Base-Base interactions energy: -318.023 where: short stacking energy: -172.251 Base-Backbone interact. energy: -0.663 local terms energy: -210.442200 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -496.856148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.856148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.856148 (E_RNA) where: Base-Base interactions energy: -311.522 where: short stacking energy: -150.814 Base-Backbone interact. energy: 0.603 local terms energy: -185.937598 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -23.025 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: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -225.734743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.734743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.734743 (E_RNA) where: Base-Base interactions energy: -96.693 where: short stacking energy: -73.265 Base-Backbone interact. energy: -0.769 local terms energy: -128.272842 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -206.708958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.708958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.708958 (E_RNA) where: Base-Base interactions energy: -66.636 where: short stacking energy: -52.240 Base-Backbone interact. energy: 4.504 local terms energy: -144.577297 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -26.045 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: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -785.923241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.923241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.923241 (E_RNA) where: Base-Base interactions energy: -556.370 where: short stacking energy: -211.927 Base-Backbone interact. energy: -1.467 local terms energy: -228.086535 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -52.298 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: 200 Temperature: 0.950000 Total energy: -750.295603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.295603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.295603 (E_RNA) where: Base-Base interactions energy: -497.481 where: short stacking energy: -233.241 Base-Backbone interact. energy: 1.358 local terms energy: -254.172953 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -71.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -729.743001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.743001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.743001 (E_RNA) where: Base-Base interactions energy: -512.870 where: short stacking energy: -220.192 Base-Backbone interact. energy: -1.506 local terms energy: -215.366529 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -55.847 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: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -635.706845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.706845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.706845 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -178.215 Base-Backbone interact. energy: -0.359 local terms energy: -197.734495 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -599.824249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.824249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824249 (E_RNA) where: Base-Base interactions energy: -389.911 where: short stacking energy: -173.244 Base-Backbone interact. energy: -1.819 local terms energy: -208.093744 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -49.555 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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -569.872881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.872881 (E_RNA) where: Base-Base interactions energy: -377.876 where: short stacking energy: -187.221 Base-Backbone interact. energy: -0.087 local terms energy: -191.910264 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -514.396435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.396435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.396435 (E_RNA) where: Base-Base interactions energy: -339.809 where: short stacking energy: -144.303 Base-Backbone interact. energy: 1.369 local terms energy: -175.956382 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -25.299 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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -494.339556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.339556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.339556 (E_RNA) where: Base-Base interactions energy: -328.932 where: short stacking energy: -160.482 Base-Backbone interact. energy: 1.067 local terms energy: -166.475411 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -31.445 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: 200 Temperature: 1.300000 Total energy: -201.773736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.773736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.773736 (E_RNA) where: Base-Base interactions energy: -76.515 where: short stacking energy: -62.728 Base-Backbone interact. energy: -0.046 local terms energy: -125.213507 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: 8.536 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: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -219.979542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.979542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.979542 (E_RNA) where: Base-Base interactions energy: -75.435 where: short stacking energy: -68.121 Base-Backbone interact. energy: -0.891 local terms energy: -143.653319 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -10.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -778.149425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.149425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.149425 (E_RNA) where: Base-Base interactions energy: -545.079 where: short stacking energy: -204.021 Base-Backbone interact. energy: 2.273 local terms energy: -235.343319 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -50.466 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: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -737.938657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.938657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.938657 (E_RNA) where: Base-Base interactions energy: -510.394 where: short stacking energy: -212.028 Base-Backbone interact. energy: -2.158 local terms energy: -225.386678 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -62.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -718.758013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.758013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.758013 (E_RNA) where: Base-Base interactions energy: -477.006 where: short stacking energy: -228.288 Base-Backbone interact. energy: -0.144 local terms energy: -241.607336 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -66.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -626.642027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.642027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.642027 (E_RNA) where: Base-Base interactions energy: -403.495 where: short stacking energy: -199.758 Base-Backbone interact. energy: 0.167 local terms energy: -223.314306 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -599.189692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.189692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.189692 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -180.214 Base-Backbone interact. energy: -0.637 local terms energy: -209.233633 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -538.388642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.388642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.388642 (E_RNA) where: Base-Base interactions energy: -341.811 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.395 local terms energy: -196.182286 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -538.090683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.090683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.090683 (E_RNA) where: Base-Base interactions energy: -356.454 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.701 local terms energy: -180.936056 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -39.733 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: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -530.457775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.457775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.457775 (E_RNA) where: Base-Base interactions energy: -340.043 where: short stacking energy: -168.094 Base-Backbone interact. energy: 0.749 local terms energy: -191.163887 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -46.050 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: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -238.304789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.304789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.304789 (E_RNA) where: Base-Base interactions energy: -109.303 where: short stacking energy: -75.460 Base-Backbone interact. energy: 0.644 local terms energy: -129.645617 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -3.897 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: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -207.606109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.606109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.606109 (E_RNA) where: Base-Base interactions energy: -81.369 where: short stacking energy: -69.020 Base-Backbone interact. energy: -0.626 local terms energy: -125.610955 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -795.222196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.222196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.222196 (E_RNA) where: Base-Base interactions energy: -566.559 where: short stacking energy: -218.542 Base-Backbone interact. energy: 0.393 local terms energy: -229.056017 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -757.662605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.662605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.662605 (E_RNA) where: Base-Base interactions energy: -518.624 where: short stacking energy: -212.198 Base-Backbone interact. energy: -2.983 local terms energy: -236.055392 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -711.360131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.360131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.360131 (E_RNA) where: Base-Base interactions energy: -468.074 where: short stacking energy: -236.219 Base-Backbone interact. energy: -0.234 local terms energy: -243.052648 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -652.027004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.027004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.027004 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -211.943 Base-Backbone interact. energy: -0.262 local terms energy: -222.089262 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -625.789136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.789136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.789136 (E_RNA) where: Base-Base interactions energy: -407.016 where: short stacking energy: -178.828 Base-Backbone interact. energy: -0.710 local terms energy: -218.062998 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -534.706195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.706195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.706195 (E_RNA) where: Base-Base interactions energy: -342.252 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.508 local terms energy: -191.946197 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -37.453 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: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -510.557002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.557002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.557002 (E_RNA) where: Base-Base interactions energy: -326.079 where: short stacking energy: -147.293 Base-Backbone interact. energy: -1.724 local terms energy: -182.753152 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -511.273941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.273941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.273941 (E_RNA) where: Base-Base interactions energy: -313.913 where: short stacking energy: -144.759 Base-Backbone interact. energy: -1.164 local terms energy: -196.196852 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -31.688 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: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -224.805707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.805707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.805707 (E_RNA) where: Base-Base interactions energy: -101.882 where: short stacking energy: -89.712 Base-Backbone interact. energy: 2.466 local terms energy: -125.390162 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: 1.505 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: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -217.601707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.601707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.601707 (E_RNA) where: Base-Base interactions energy: -104.416 where: short stacking energy: -56.402 Base-Backbone interact. energy: -1.269 local terms energy: -111.916195 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: 20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -800.870921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.870921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.870921 (E_RNA) where: Base-Base interactions energy: -562.625 where: short stacking energy: -199.813 Base-Backbone interact. energy: -1.600 local terms energy: -236.645795 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -51.893 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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -742.614877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.614877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.614877 (E_RNA) where: Base-Base interactions energy: -532.301 where: short stacking energy: -222.581 Base-Backbone interact. energy: -0.232 local terms energy: -210.081717 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -714.551387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.551387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.551387 (E_RNA) where: Base-Base interactions energy: -483.830 where: short stacking energy: -228.384 Base-Backbone interact. energy: -2.081 local terms energy: -228.639995 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -65.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -676.337109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.337109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.337109 (E_RNA) where: Base-Base interactions energy: -450.649 where: short stacking energy: -209.127 Base-Backbone interact. energy: -0.585 local terms energy: -225.102259 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -57.631 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -617.818095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.818095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.818095 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.356 local terms energy: -204.469013 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -36.484 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: 203 Temperature: 1.150000 Total energy: -549.851258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.851258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.851258 (E_RNA) where: Base-Base interactions energy: -358.975 where: short stacking energy: -169.324 Base-Backbone interact. energy: 5.989 local terms energy: -196.865822 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -510.169798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.169798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.169798 (E_RNA) where: Base-Base interactions energy: -321.089 where: short stacking energy: -164.453 Base-Backbone interact. energy: -1.697 local terms energy: -187.384138 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -495.091823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.091823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.091823 (E_RNA) where: Base-Base interactions energy: -314.851 where: short stacking energy: -148.115 Base-Backbone interact. energy: -1.175 local terms energy: -179.066415 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -38.455 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: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -216.049182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.049182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.049182 (E_RNA) where: Base-Base interactions energy: -79.330 where: short stacking energy: -64.758 Base-Backbone interact. energy: -1.388 local terms energy: -135.331211 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: 5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -217.271148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.271148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.271148 (E_RNA) where: Base-Base interactions energy: -92.198 where: short stacking energy: -60.245 Base-Backbone interact. energy: 3.236 local terms energy: -128.309336 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: 6.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -774.451057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.451057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.451057 (E_RNA) where: Base-Base interactions energy: -549.718 where: short stacking energy: -206.314 Base-Backbone interact. energy: 1.493 local terms energy: -226.225160 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -743.787810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.787810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.787810 (E_RNA) where: Base-Base interactions energy: -515.019 where: short stacking energy: -209.595 Base-Backbone interact. energy: -2.132 local terms energy: -226.636844 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -60.776 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -710.860676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.860676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.860676 (E_RNA) where: Base-Base interactions energy: -465.538 where: short stacking energy: -231.878 Base-Backbone interact. energy: -0.476 local terms energy: -244.847283 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -70.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -680.501707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.501707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.501707 (E_RNA) where: Base-Base interactions energy: -456.623 where: short stacking energy: -215.396 Base-Backbone interact. energy: -1.608 local terms energy: -222.270688 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -59.338 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: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -648.598681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.598681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.598681 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -189.444 Base-Backbone interact. energy: 1.839 local terms energy: -233.577817 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -56.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -542.687452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.687452 (E_RNA) where: Base-Base interactions energy: -349.928 where: short stacking energy: -190.257 Base-Backbone interact. energy: -1.720 local terms energy: -191.039598 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -53.591 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: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -510.235722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.235722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.235722 (E_RNA) where: Base-Base interactions energy: -324.932 where: short stacking energy: -167.659 Base-Backbone interact. energy: 3.085 local terms energy: -188.388788 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -471.230797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.230797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.230797 (E_RNA) where: Base-Base interactions energy: -299.825 where: short stacking energy: -152.495 Base-Backbone interact. energy: 2.063 local terms energy: -173.468349 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -41.054 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -221.681423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.681423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.681423 (E_RNA) where: Base-Base interactions energy: -75.706 where: short stacking energy: -75.551 Base-Backbone interact. energy: -0.376 local terms energy: -145.599678 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -9.706 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: 204 Temperature: 1.350000 Total energy: -220.303155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.303155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.303155 (E_RNA) where: Base-Base interactions energy: -76.846 where: short stacking energy: -67.178 Base-Backbone interact. energy: 0.072 local terms energy: -143.529109 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -1.493 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -783.938195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.938195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.938195 (E_RNA) where: Base-Base interactions energy: -557.189 where: short stacking energy: -206.667 Base-Backbone interact. energy: -0.916 local terms energy: -225.832916 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -725.434627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.434627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.434627 (E_RNA) where: Base-Base interactions energy: -509.395 where: short stacking energy: -210.190 Base-Backbone interact. energy: -2.133 local terms energy: -213.906532 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -723.904624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.904624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.904624 (E_RNA) where: Base-Base interactions energy: -479.141 where: short stacking energy: -233.655 Base-Backbone interact. energy: -0.905 local terms energy: -243.858733 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -74.316 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -670.055739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.055739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.055739 (E_RNA) where: Base-Base interactions energy: -449.097 where: short stacking energy: -203.135 Base-Backbone interact. energy: -1.794 local terms energy: -219.165050 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -62.426 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: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -621.089295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.089295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.089295 (E_RNA) where: Base-Base interactions energy: -405.810 where: short stacking energy: -167.699 Base-Backbone interact. energy: -2.429 local terms energy: -212.850989 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -540.022189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.022189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022189 (E_RNA) where: Base-Base interactions energy: -329.800 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.249 local terms energy: -209.973306 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -516.572758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.572758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.572758 (E_RNA) where: Base-Base interactions energy: -319.958 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.475 local terms energy: -196.139495 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -33.377 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: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -428.439724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.439724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.439724 (E_RNA) where: Base-Base interactions energy: -267.246 where: short stacking energy: -121.953 Base-Backbone interact. energy: -1.400 local terms energy: -159.793114 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -19.506 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: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -208.946929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.946929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.946929 (E_RNA) where: Base-Base interactions energy: -86.549 where: short stacking energy: -75.371 Base-Backbone interact. energy: 1.459 local terms energy: -123.857213 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -216.422481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.422481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.422481 (E_RNA) where: Base-Base interactions energy: -73.835 where: short stacking energy: -71.557 Base-Backbone interact. energy: -0.617 local terms energy: -141.970489 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: 3.880 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: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -795.981029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.981029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.981029 (E_RNA) where: Base-Base interactions energy: -584.931 where: short stacking energy: -220.339 Base-Backbone interact. energy: 2.890 local terms energy: -213.939625 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -28.052 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: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -741.961398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.961398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.961398 (E_RNA) where: Base-Base interactions energy: -507.708 where: short stacking energy: -202.537 Base-Backbone interact. energy: -0.803 local terms energy: -233.451106 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -705.489706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.489706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.489706 (E_RNA) where: Base-Base interactions energy: -468.955 where: short stacking energy: -217.482 Base-Backbone interact. energy: 0.414 local terms energy: -236.948362 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -699.664771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.664771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.664771 (E_RNA) where: Base-Base interactions energy: -466.024 where: short stacking energy: -211.645 Base-Backbone interact. energy: -1.660 local terms energy: -231.980402 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -61.428 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -629.367846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.367846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.367846 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -190.465 Base-Backbone interact. energy: -0.318 local terms energy: -208.511651 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -52.325 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: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -516.044656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.044656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.044656 (E_RNA) where: Base-Base interactions energy: -309.234 where: short stacking energy: -140.447 Base-Backbone interact. energy: -1.104 local terms energy: -205.706325 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -35.192 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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -498.564846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.564846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.564846 (E_RNA) where: Base-Base interactions energy: -310.333 where: short stacking energy: -151.877 Base-Backbone interact. energy: 0.719 local terms energy: -188.950581 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -34.430 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: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -404.878458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.878458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.878458 (E_RNA) where: Base-Base interactions energy: -256.195 where: short stacking energy: -128.764 Base-Backbone interact. energy: -1.721 local terms energy: -146.962458 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -14.716 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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -239.217374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.217374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.217374 (E_RNA) where: Base-Base interactions energy: -101.871 where: short stacking energy: -72.964 Base-Backbone interact. energy: -0.745 local terms energy: -136.601264 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -198.078215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.078215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.078215 (E_RNA) where: Base-Base interactions energy: -73.264 where: short stacking energy: -46.581 Base-Backbone interact. energy: 0.097 local terms energy: -124.911169 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: 11.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -781.784313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.784313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.784313 (E_RNA) where: Base-Base interactions energy: -568.742 where: short stacking energy: -224.794 Base-Backbone interact. energy: 2.200 local terms energy: -215.242211 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -52.284 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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -752.636586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.636586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.636586 (E_RNA) where: Base-Base interactions energy: -519.917 where: short stacking energy: -209.242 Base-Backbone interact. energy: -1.462 local terms energy: -231.257505 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -59.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -704.754251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.754251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.754251 (E_RNA) where: Base-Base interactions energy: -470.984 where: short stacking energy: -221.956 Base-Backbone interact. energy: -0.974 local terms energy: -232.795891 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -69.913 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -667.607789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.607789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.607789 (E_RNA) where: Base-Base interactions energy: -439.284 where: short stacking energy: -188.207 Base-Backbone interact. energy: -0.664 local terms energy: -227.660202 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -53.232 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: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -638.997035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.997035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.997035 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -178.751 Base-Backbone interact. energy: -0.415 local terms energy: -223.558452 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -55.176 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -527.494967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.494967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.494967 (E_RNA) where: Base-Base interactions energy: -339.414 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.419 local terms energy: -187.661628 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -37.836 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -514.640407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.640407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.640407 (E_RNA) where: Base-Base interactions energy: -325.311 where: short stacking energy: -158.837 Base-Backbone interact. energy: -1.281 local terms energy: -188.048917 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -329.582225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.582225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.582225 (E_RNA) where: Base-Base interactions energy: -156.249 where: short stacking energy: -89.951 Base-Backbone interact. energy: -1.118 local terms energy: -172.215163 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -207.654115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.654115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.654115 (E_RNA) where: Base-Base interactions energy: -75.099 where: short stacking energy: -59.069 Base-Backbone interact. energy: 2.605 local terms energy: -135.159463 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: 4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -210.976452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.976452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.976452 (E_RNA) where: Base-Base interactions energy: -81.285 where: short stacking energy: -71.649 Base-Backbone interact. energy: -0.619 local terms energy: -129.072434 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -785.827380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.827380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.827380 (E_RNA) where: Base-Base interactions energy: -550.304 where: short stacking energy: -224.589 Base-Backbone interact. energy: -1.287 local terms energy: -234.237211 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -765.607083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.607083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.607083 (E_RNA) where: Base-Base interactions energy: -536.806 where: short stacking energy: -200.991 Base-Backbone interact. energy: 0.041 local terms energy: -228.842705 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -708.291998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.291998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.291998 (E_RNA) where: Base-Base interactions energy: -486.728 where: short stacking energy: -235.875 Base-Backbone interact. energy: 0.159 local terms energy: -221.722749 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -32.929 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: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -685.549478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.549478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.549478 (E_RNA) where: Base-Base interactions energy: -466.802 where: short stacking energy: -215.530 Base-Backbone interact. energy: -0.271 local terms energy: -218.476817 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -57.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -641.017894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.017894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.017894 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -191.715 Base-Backbone interact. energy: 2.808 local terms energy: -236.931777 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -542.711639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.711639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.711639 (E_RNA) where: Base-Base interactions energy: -340.506 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.418 local terms energy: -201.787100 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -508.264670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.264670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.264670 (E_RNA) where: Base-Base interactions energy: -326.965 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.128 local terms energy: -181.171712 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -341.664773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.664773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.664773 (E_RNA) where: Base-Base interactions energy: -190.673 where: short stacking energy: -99.891 Base-Backbone interact. energy: -0.895 local terms energy: -150.097328 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -214.898639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.898639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.898639 (E_RNA) where: Base-Base interactions energy: -83.385 where: short stacking energy: -65.006 Base-Backbone interact. energy: -1.267 local terms energy: -130.246296 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: 1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -205.817020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.817020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.817020 (E_RNA) where: Base-Base interactions energy: -82.941 where: short stacking energy: -59.385 Base-Backbone interact. energy: -1.625 local terms energy: -121.251157 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: 7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -788.453325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.453325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.453325 (E_RNA) where: Base-Base interactions energy: -544.543 where: short stacking energy: -217.329 Base-Backbone interact. energy: -1.729 local terms energy: -242.182017 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -62.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -713.982097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.982097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.982097 (E_RNA) where: Base-Base interactions energy: -476.257 where: short stacking energy: -235.734 Base-Backbone interact. energy: -0.341 local terms energy: -237.384538 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -65.661 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: 209 Temperature: 1.000000 Total energy: -757.413966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.413966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.413966 (E_RNA) where: Base-Base interactions energy: -553.029 where: short stacking energy: -197.226 Base-Backbone interact. energy: -2.136 local terms energy: -202.248759 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -25.557 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: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -705.533266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.533266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.533266 (E_RNA) where: Base-Base interactions energy: -476.839 where: short stacking energy: -221.641 Base-Backbone interact. energy: -0.174 local terms energy: -228.520495 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -66.743 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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -639.573771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.573771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.573771 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -202.627 Base-Backbone interact. energy: -0.347 local terms energy: -221.866272 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -60.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -532.798735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.798735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.798735 (E_RNA) where: Base-Base interactions energy: -344.640 where: short stacking energy: -165.771 Base-Backbone interact. energy: -2.319 local terms energy: -185.839992 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -42.308 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: 209 Temperature: 1.200000 Total energy: -499.448384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.448384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.448384 (E_RNA) where: Base-Base interactions energy: -328.560 where: short stacking energy: -157.591 Base-Backbone interact. energy: -1.826 local terms energy: -169.061999 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -362.288176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.288176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.288176 (E_RNA) where: Base-Base interactions energy: -196.659 where: short stacking energy: -105.439 Base-Backbone interact. energy: 0.141 local terms energy: -165.769756 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -20.869 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: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -217.627634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.627634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.627634 (E_RNA) where: Base-Base interactions energy: -84.013 where: short stacking energy: -51.852 Base-Backbone interact. energy: -0.929 local terms energy: -132.685927 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -219.416159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.416159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.416159 (E_RNA) where: Base-Base interactions energy: -94.842 where: short stacking energy: -56.749 Base-Backbone interact. energy: -1.027 local terms energy: -123.546449 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -773.919839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.919839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.919839 (E_RNA) where: Base-Base interactions energy: -538.937 where: short stacking energy: -230.116 Base-Backbone interact. energy: -1.645 local terms energy: -233.337937 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -62.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -736.923076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.923076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.923076 (E_RNA) where: Base-Base interactions energy: -503.319 where: short stacking energy: -221.311 Base-Backbone interact. energy: 0.420 local terms energy: -234.024560 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -63.140 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: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -765.956979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.956979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.956979 (E_RNA) where: Base-Base interactions energy: -541.129 where: short stacking energy: -204.420 Base-Backbone interact. energy: -1.398 local terms energy: -223.429634 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -704.204817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.204817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.204817 (E_RNA) where: Base-Base interactions energy: -469.696 where: short stacking energy: -218.414 Base-Backbone interact. energy: -0.979 local terms energy: -233.529773 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -66.099 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: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -645.190442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.190442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.190442 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -209.702 Base-Backbone interact. energy: -1.539 local terms energy: -219.572886 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -572.791609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.791609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791609 (E_RNA) where: Base-Base interactions energy: -366.613 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.543 local terms energy: -205.635066 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -47.699 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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -497.260443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.260443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.260443 (E_RNA) where: Base-Base interactions energy: -326.289 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.766 local terms energy: -170.205622 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -361.714478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.714478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.714478 (E_RNA) where: Base-Base interactions energy: -210.640 where: short stacking energy: -116.466 Base-Backbone interact. energy: -0.372 local terms energy: -150.702120 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -248.276595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.276595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.276595 (E_RNA) where: Base-Base interactions energy: -116.130 where: short stacking energy: -64.564 Base-Backbone interact. energy: -0.987 local terms energy: -131.159618 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -229.666389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.666389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.666389 (E_RNA) where: Base-Base interactions energy: -89.178 where: short stacking energy: -80.069 Base-Backbone interact. energy: -0.316 local terms energy: -140.172840 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -772.175138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.175138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.175138 (E_RNA) where: Base-Base interactions energy: -535.566 where: short stacking energy: -217.662 Base-Backbone interact. energy: -0.420 local terms energy: -236.188588 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -67.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -768.465999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.465999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.465999 (E_RNA) where: Base-Base interactions energy: -537.224 where: short stacking energy: -214.135 Base-Backbone interact. energy: 0.917 local terms energy: -232.159554 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -51.072 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: 211 Temperature: 1.000000 Total energy: -702.919836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.919836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.919836 (E_RNA) where: Base-Base interactions energy: -476.551 where: short stacking energy: -216.258 Base-Backbone interact. energy: 0.885 local terms energy: -227.254296 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -61.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -699.802888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.802888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.802888 (E_RNA) where: Base-Base interactions energy: -457.174 where: short stacking energy: -227.004 Base-Backbone interact. energy: -0.677 local terms energy: -241.951238 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -69.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -657.529677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.529677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.529677 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -212.670 Base-Backbone interact. energy: -2.071 local terms energy: -230.872401 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -597.780861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.780861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780861 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -174.000 Base-Backbone interact. energy: -0.732 local terms energy: -198.627267 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -513.953214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.953214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.953214 (E_RNA) where: Base-Base interactions energy: -342.712 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.807 local terms energy: -170.434207 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -225.043458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.043458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.043458 (E_RNA) where: Base-Base interactions energy: -89.651 where: short stacking energy: -72.034 Base-Backbone interact. energy: 0.436 local terms energy: -135.828215 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: 0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -257.350354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.350354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.350354 (E_RNA) where: Base-Base interactions energy: -136.466 where: short stacking energy: -69.032 Base-Backbone interact. energy: 0.898 local terms energy: -121.782660 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: 0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -211.478892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.478892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.478892 (E_RNA) where: Base-Base interactions energy: -75.073 where: short stacking energy: -47.380 Base-Backbone interact. energy: 0.664 local terms energy: -137.069474 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: 5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -778.718991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.718991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.718991 (E_RNA) where: Base-Base interactions energy: -550.480 where: short stacking energy: -215.592 Base-Backbone interact. energy: -0.380 local terms energy: -227.859695 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -48.661 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -755.188965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.188965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.188965 (E_RNA) where: Base-Base interactions energy: -519.366 where: short stacking energy: -214.441 Base-Backbone interact. energy: -2.101 local terms energy: -233.722023 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -716.765629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.765629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.765629 (E_RNA) where: Base-Base interactions energy: -477.269 where: short stacking energy: -215.796 Base-Backbone interact. energy: -1.847 local terms energy: -237.649104 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -64.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -672.206915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.206915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.206915 (E_RNA) where: Base-Base interactions energy: -454.066 where: short stacking energy: -199.655 Base-Backbone interact. energy: -0.216 local terms energy: -217.925046 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -641.151415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.151415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.151415 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -205.520 Base-Backbone interact. energy: 0.052 local terms energy: -206.647061 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -54.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -574.648035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.648035 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -171.030 Base-Backbone interact. energy: 1.954 local terms energy: -191.734842 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -43.249 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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -523.957182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.957182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.957182 (E_RNA) where: Base-Base interactions energy: -346.973 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.283 local terms energy: -176.700658 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -41.985 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: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -220.435367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.435367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.435367 (E_RNA) where: Base-Base interactions energy: -78.246 where: short stacking energy: -70.282 Base-Backbone interact. energy: -0.208 local terms energy: -141.980892 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -235.499798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.499798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.499798 (E_RNA) where: Base-Base interactions energy: -95.798 where: short stacking energy: -63.715 Base-Backbone interact. energy: -0.875 local terms energy: -138.827026 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: 8.741 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: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -202.980841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.980841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.980841 (E_RNA) where: Base-Base interactions energy: -82.664 where: short stacking energy: -55.795 Base-Backbone interact. energy: -0.800 local terms energy: -119.517593 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: 6.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -776.133511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.133511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.133511 (E_RNA) where: Base-Base interactions energy: -535.683 where: short stacking energy: -203.121 Base-Backbone interact. energy: -1.322 local terms energy: -239.128222 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -39.180 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: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -760.279889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.279889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.279889 (E_RNA) where: Base-Base interactions energy: -525.344 where: short stacking energy: -221.098 Base-Backbone interact. energy: -1.149 local terms energy: -233.787319 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -60.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -723.440335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.440335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.440335 (E_RNA) where: Base-Base interactions energy: -485.795 where: short stacking energy: -214.933 Base-Backbone interact. energy: -1.205 local terms energy: -236.440214 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -59.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -645.944690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.944690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.944690 (E_RNA) where: Base-Base interactions energy: -436.574 where: short stacking energy: -197.153 Base-Backbone interact. energy: -1.724 local terms energy: -207.646365 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -657.038049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.038049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.038049 (E_RNA) where: Base-Base interactions energy: -442.364 where: short stacking energy: -187.271 Base-Backbone interact. energy: -0.639 local terms energy: -214.035139 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -568.813465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.813465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813465 (E_RNA) where: Base-Base interactions energy: -369.830 where: short stacking energy: -181.763 Base-Backbone interact. energy: -0.987 local terms energy: -197.996796 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -40.000 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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -507.101122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.101122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.101122 (E_RNA) where: Base-Base interactions energy: -326.271 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.536 local terms energy: -180.294382 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -245.615494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.615494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.615494 (E_RNA) where: Base-Base interactions energy: -88.249 where: short stacking energy: -77.967 Base-Backbone interact. energy: 1.040 local terms energy: -158.406349 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -215.068385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.068385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.068385 (E_RNA) where: Base-Base interactions energy: -81.039 where: short stacking energy: -73.959 Base-Backbone interact. energy: -0.034 local terms energy: -133.995648 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -217.358037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.358037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.358037 (E_RNA) where: Base-Base interactions energy: -90.445 where: short stacking energy: -46.517 Base-Backbone interact. energy: 0.285 local terms energy: -127.198140 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: 6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -779.464177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.464177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.464177 (E_RNA) where: Base-Base interactions energy: -553.677 where: short stacking energy: -201.433 Base-Backbone interact. energy: -0.344 local terms energy: -225.443336 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -774.374515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.374515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.374515 (E_RNA) where: Base-Base interactions energy: -530.296 where: short stacking energy: -224.847 Base-Backbone interact. energy: -1.330 local terms energy: -242.748878 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -68.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -718.695751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.695751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.695751 (E_RNA) where: Base-Base interactions energy: -495.217 where: short stacking energy: -226.027 Base-Backbone interact. energy: -0.740 local terms energy: -222.739281 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -64.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -683.978551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.978551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.978551 (E_RNA) where: Base-Base interactions energy: -476.935 where: short stacking energy: -221.302 Base-Backbone interact. energy: -0.102 local terms energy: -206.940978 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -618.215604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.215604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.215604 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -172.741 Base-Backbone interact. energy: 0.612 local terms energy: -208.003473 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -45.572 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -530.684818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.684818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.684818 (E_RNA) where: Base-Base interactions energy: -336.655 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.849 local terms energy: -193.180475 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -43.680 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: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -499.925249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.925249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.925249 (E_RNA) where: Base-Base interactions energy: -322.101 where: short stacking energy: -156.632 Base-Backbone interact. energy: -2.066 local terms energy: -175.758193 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -32.931 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: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -235.587336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.587336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.587336 (E_RNA) where: Base-Base interactions energy: -83.829 where: short stacking energy: -74.732 Base-Backbone interact. energy: -1.068 local terms energy: -150.690238 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -228.713783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.713783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.713783 (E_RNA) where: Base-Base interactions energy: -83.899 where: short stacking energy: -74.266 Base-Backbone interact. energy: -1.012 local terms energy: -143.803367 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -214.789722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.789722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.789722 (E_RNA) where: Base-Base interactions energy: -74.785 where: short stacking energy: -67.296 Base-Backbone interact. energy: 1.003 local terms energy: -141.008460 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -26.629 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: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -790.922787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.922787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.922787 (E_RNA) where: Base-Base interactions energy: -568.391 where: short stacking energy: -206.067 Base-Backbone interact. energy: -0.142 local terms energy: -222.389790 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -53.079 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: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -766.570080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.570080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.570080 (E_RNA) where: Base-Base interactions energy: -544.736 where: short stacking energy: -228.630 Base-Backbone interact. energy: 0.076 local terms energy: -221.909624 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -60.035 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: 215 Temperature: 1.000000 Total energy: -694.184259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.184259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.184259 (E_RNA) where: Base-Base interactions energy: -470.581 where: short stacking energy: -203.326 Base-Backbone interact. energy: -0.310 local terms energy: -223.293153 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -678.446962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.446962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.446962 (E_RNA) where: Base-Base interactions energy: -458.232 where: short stacking energy: -195.737 Base-Backbone interact. energy: -0.904 local terms energy: -219.311239 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -638.624779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.624779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.624779 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -188.964 Base-Backbone interact. energy: -1.125 local terms energy: -199.333492 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -523.428826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.428826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.428826 (E_RNA) where: Base-Base interactions energy: -336.047 where: short stacking energy: -166.861 Base-Backbone interact. energy: 0.361 local terms energy: -187.743196 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -527.339788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.339788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.339788 (E_RNA) where: Base-Base interactions energy: -329.803 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.188 local terms energy: -197.348537 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -233.639483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.639483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.639483 (E_RNA) where: Base-Base interactions energy: -103.686 where: short stacking energy: -91.495 Base-Backbone interact. energy: -2.110 local terms energy: -127.843656 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -298.593977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.593977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.593977 (E_RNA) where: Base-Base interactions energy: -135.235 where: short stacking energy: -111.060 Base-Backbone interact. energy: 0.410 local terms energy: -163.768607 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -31.779 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: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -199.800358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.800358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.800358 (E_RNA) where: Base-Base interactions energy: -66.843 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.702 local terms energy: -132.255897 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: 12.712 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: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -781.208826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.208826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.208826 (E_RNA) where: Base-Base interactions energy: -540.241 where: short stacking energy: -212.433 Base-Backbone interact. energy: -2.567 local terms energy: -238.400478 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -61.618 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: 216 Temperature: 0.950000 Total energy: -790.051365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.051365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.051365 (E_RNA) where: Base-Base interactions energy: -562.046 where: short stacking energy: -208.620 Base-Backbone interact. energy: -0.347 local terms energy: -227.658842 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -704.736770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.736770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.736770 (E_RNA) where: Base-Base interactions energy: -471.937 where: short stacking energy: -212.760 Base-Backbone interact. energy: -0.540 local terms energy: -232.260025 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -675.312750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.312750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.312750 (E_RNA) where: Base-Base interactions energy: -458.557 where: short stacking energy: -210.096 Base-Backbone interact. energy: -2.485 local terms energy: -214.270563 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -66.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -662.984705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.984705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.984705 (E_RNA) where: Base-Base interactions energy: -464.199 where: short stacking energy: -209.949 Base-Backbone interact. energy: -2.075 local terms energy: -196.710987 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -530.317538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.317538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.317538 (E_RNA) where: Base-Base interactions energy: -340.268 where: short stacking energy: -161.033 Base-Backbone interact. energy: -1.097 local terms energy: -188.952980 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -38.860 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: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -534.448240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.448240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.448240 (E_RNA) where: Base-Base interactions energy: -324.328 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.318 local terms energy: -209.802367 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -43.169 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: 216 Temperature: 1.250000 Total energy: -249.640797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.640797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.640797 (E_RNA) where: Base-Base interactions energy: -112.578 where: short stacking energy: -78.291 Base-Backbone interact. energy: 0.267 local terms energy: -137.329981 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -204.267649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.267649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.267649 (E_RNA) where: Base-Base interactions energy: -73.650 where: short stacking energy: -68.613 Base-Backbone interact. energy: -0.266 local terms energy: -130.351259 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: 0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -219.179519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.179519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.179519 (E_RNA) where: Base-Base interactions energy: -67.864 where: short stacking energy: -57.127 Base-Backbone interact. energy: 0.607 local terms energy: -151.922137 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -18.413 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: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -779.221638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.221638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.221638 (E_RNA) where: Base-Base interactions energy: -531.663 where: short stacking energy: -226.648 Base-Backbone interact. energy: -0.848 local terms energy: -246.710319 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -780.423566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.423566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.423566 (E_RNA) where: Base-Base interactions energy: -558.206 where: short stacking energy: -208.661 Base-Backbone interact. energy: -3.939 local terms energy: -218.278561 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -706.731714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.731714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.731714 (E_RNA) where: Base-Base interactions energy: -466.845 where: short stacking energy: -211.418 Base-Backbone interact. energy: -1.023 local terms energy: -238.862988 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -63.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -665.712063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.712063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.712063 (E_RNA) where: Base-Base interactions energy: -465.850 where: short stacking energy: -196.771 Base-Backbone interact. energy: -1.953 local terms energy: -197.909589 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -649.227770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.227770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.227770 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -193.457 Base-Backbone interact. energy: 1.040 local terms energy: -217.869265 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -537.834869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.834869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.834869 (E_RNA) where: Base-Base interactions energy: -342.153 where: short stacking energy: -162.833 Base-Backbone interact. energy: 0.271 local terms energy: -195.953064 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -537.886517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.886517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886517 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -163.452 Base-Backbone interact. energy: -1.437 local terms energy: -172.752061 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -32.077 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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -238.678231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.678231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.678231 (E_RNA) where: Base-Base interactions energy: -87.947 where: short stacking energy: -83.376 Base-Backbone interact. energy: -0.711 local terms energy: -150.020336 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -9.592 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: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -238.502076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.502076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.502076 (E_RNA) where: Base-Base interactions energy: -91.889 where: short stacking energy: -78.586 Base-Backbone interact. energy: 1.004 local terms energy: -147.616755 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -208.487729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.487729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.487729 (E_RNA) where: Base-Base interactions energy: -72.554 where: short stacking energy: -67.594 Base-Backbone interact. energy: -0.629 local terms energy: -135.304524 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -4.062 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -764.995562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.995562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.995562 (E_RNA) where: Base-Base interactions energy: -537.689 where: short stacking energy: -213.465 Base-Backbone interact. energy: -1.398 local terms energy: -225.907931 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -46.790 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: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -755.804727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.804727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.804727 (E_RNA) where: Base-Base interactions energy: -525.252 where: short stacking energy: -218.941 Base-Backbone interact. energy: -3.287 local terms energy: -227.266083 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -65.138 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: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -695.783988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.783988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.783988 (E_RNA) where: Base-Base interactions energy: -466.020 where: short stacking energy: -203.652 Base-Backbone interact. energy: -0.876 local terms energy: -228.887961 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -56.352 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -684.210819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.210819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.210819 (E_RNA) where: Base-Base interactions energy: -473.846 where: short stacking energy: -215.922 Base-Backbone interact. energy: -1.962 local terms energy: -208.402534 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -62.126 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: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -634.564456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.564456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.564456 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -193.850 Base-Backbone interact. energy: 0.343 local terms energy: -221.387070 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -28.887 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -541.691806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.691806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.691806 (E_RNA) where: Base-Base interactions energy: -353.441 where: short stacking energy: -161.975 Base-Backbone interact. energy: -2.027 local terms energy: -186.223475 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -540.311744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.311744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.311744 (E_RNA) where: Base-Base interactions energy: -365.815 where: short stacking energy: -173.091 Base-Backbone interact. energy: -1.226 local terms energy: -173.270883 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -240.000297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.000297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.000297 (E_RNA) where: Base-Base interactions energy: -99.604 where: short stacking energy: -90.770 Base-Backbone interact. energy: -0.067 local terms energy: -140.329058 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -219.150616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.150616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.150616 (E_RNA) where: Base-Base interactions energy: -75.044 where: short stacking energy: -68.765 Base-Backbone interact. energy: 0.175 local terms energy: -144.282131 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -3.881 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: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -218.967405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.967405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.967405 (E_RNA) where: Base-Base interactions energy: -103.286 where: short stacking energy: -71.589 Base-Backbone interact. energy: -1.216 local terms energy: -114.464793 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -754.470375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.470375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.470375 (E_RNA) where: Base-Base interactions energy: -530.721 where: short stacking energy: -201.940 Base-Backbone interact. energy: 0.133 local terms energy: -223.882247 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -783.087966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.087966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.087966 (E_RNA) where: Base-Base interactions energy: -535.339 where: short stacking energy: -210.566 Base-Backbone interact. energy: -3.392 local terms energy: -244.357184 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -702.366681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.366681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.366681 (E_RNA) where: Base-Base interactions energy: -476.789 where: short stacking energy: -195.134 Base-Backbone interact. energy: -1.209 local terms energy: -224.369279 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -697.060424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.060424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.060424 (E_RNA) where: Base-Base interactions energy: -471.526 where: short stacking energy: -222.546 Base-Backbone interact. energy: -0.854 local terms energy: -224.680109 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -628.740703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.740703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.740703 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -198.309 Base-Backbone interact. energy: -0.236 local terms energy: -216.065393 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -567.567585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.567585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.567585 (E_RNA) where: Base-Base interactions energy: -360.371 where: short stacking energy: -182.142 Base-Backbone interact. energy: -0.110 local terms energy: -207.086318 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -507.129442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.129442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.129442 (E_RNA) where: Base-Base interactions energy: -314.636 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.407 local terms energy: -192.086636 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -31.950 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -224.148381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.148381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.148381 (E_RNA) where: Base-Base interactions energy: -79.665 where: short stacking energy: -74.858 Base-Backbone interact. energy: -0.036 local terms energy: -144.447938 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -239.837664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.837664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.837664 (E_RNA) where: Base-Base interactions energy: -117.092 where: short stacking energy: -73.916 Base-Backbone interact. energy: 1.098 local terms energy: -123.842715 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: 0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -233.420166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.420166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.420166 (E_RNA) where: Base-Base interactions energy: -93.147 where: short stacking energy: -87.044 Base-Backbone interact. energy: -0.829 local terms energy: -139.443552 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -774.682049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.682049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.682049 (E_RNA) where: Base-Base interactions energy: -559.326 where: short stacking energy: -200.928 Base-Backbone interact. energy: 1.638 local terms energy: -216.994205 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -773.509508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.509508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.509508 (E_RNA) where: Base-Base interactions energy: -534.427 where: short stacking energy: -232.650 Base-Backbone interact. energy: -0.313 local terms energy: -238.769322 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -65.763 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -694.660537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.660537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.660537 (E_RNA) where: Base-Base interactions energy: -476.874 where: short stacking energy: -211.031 Base-Backbone interact. energy: -1.313 local terms energy: -216.474071 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -677.144156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.144156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.144156 (E_RNA) where: Base-Base interactions energy: -460.585 where: short stacking energy: -198.172 Base-Backbone interact. energy: -1.362 local terms energy: -215.196506 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -639.249097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.249097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.249097 (E_RNA) where: Base-Base interactions energy: -417.790 where: short stacking energy: -203.917 Base-Backbone interact. energy: -1.741 local terms energy: -219.718729 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -52.727 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: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -564.533783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.533783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.533783 (E_RNA) where: Base-Base interactions energy: -356.226 where: short stacking energy: -180.615 Base-Backbone interact. energy: -1.312 local terms energy: -206.996253 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -47.447 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: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -503.386356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.386356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.386356 (E_RNA) where: Base-Base interactions energy: -328.189 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.706 local terms energy: -174.491609 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -235.885318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.885318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.885318 (E_RNA) where: Base-Base interactions energy: -82.275 where: short stacking energy: -75.497 Base-Backbone interact. energy: 1.238 local terms energy: -154.848429 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: 5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -210.279240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.279240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.279240 (E_RNA) where: Base-Base interactions energy: -69.436 where: short stacking energy: -58.671 Base-Backbone interact. energy: -0.140 local terms energy: -140.703124 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -204.433826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.433826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.433826 (E_RNA) where: Base-Base interactions energy: -78.421 where: short stacking energy: -69.307 Base-Backbone interact. energy: -0.100 local terms energy: -125.912848 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -776.373247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.373247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.373247 (E_RNA) where: Base-Base interactions energy: -556.248 where: short stacking energy: -204.541 Base-Backbone interact. energy: -0.423 local terms energy: -219.702036 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -746.298507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.298507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.298507 (E_RNA) where: Base-Base interactions energy: -526.066 where: short stacking energy: -226.508 Base-Backbone interact. energy: -1.605 local terms energy: -218.627494 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -68.259 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: 221 Temperature: 1.000000 Total energy: -699.888366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.888366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.888366 (E_RNA) where: Base-Base interactions energy: -458.199 where: short stacking energy: -208.810 Base-Backbone interact. energy: -0.070 local terms energy: -241.619441 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -61.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -652.276626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.276626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.276626 (E_RNA) where: Base-Base interactions energy: -450.534 where: short stacking energy: -194.604 Base-Backbone interact. energy: -0.382 local terms energy: -201.361152 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -50.367 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: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -646.099387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.099387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.099387 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -193.335 Base-Backbone interact. energy: -1.269 local terms energy: -212.807401 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -540.180231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.180231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.180231 (E_RNA) where: Base-Base interactions energy: -346.979 where: short stacking energy: -167.956 Base-Backbone interact. energy: -1.824 local terms energy: -191.377048 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -504.777754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.777754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.777754 (E_RNA) where: Base-Base interactions energy: -323.257 where: short stacking energy: -162.682 Base-Backbone interact. energy: 1.949 local terms energy: -183.469589 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -33.607 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: 221 Temperature: 1.250000 Total energy: -234.027087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.027087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.027087 (E_RNA) where: Base-Base interactions energy: -111.502 where: short stacking energy: -68.723 Base-Backbone interact. energy: -0.894 local terms energy: -121.631270 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: 4.986 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: 221 Temperature: 1.300000 Total energy: -227.416112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.416112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.416112 (E_RNA) where: Base-Base interactions energy: -95.581 where: short stacking energy: -65.923 Base-Backbone interact. energy: -0.548 local terms energy: -131.287374 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -213.994633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.994633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.994633 (E_RNA) where: Base-Base interactions energy: -79.193 where: short stacking energy: -74.143 Base-Backbone interact. energy: -0.637 local terms energy: -134.164125 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -773.167037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.167037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.167037 (E_RNA) where: Base-Base interactions energy: -540.346 where: short stacking energy: -215.712 Base-Backbone interact. energy: -2.265 local terms energy: -230.555393 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -60.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -748.591116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.591116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.591116 (E_RNA) where: Base-Base interactions energy: -521.526 where: short stacking energy: -191.364 Base-Backbone interact. energy: -3.299 local terms energy: -223.765522 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -681.497749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.497749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.497749 (E_RNA) where: Base-Base interactions energy: -466.286 where: short stacking energy: -199.669 Base-Backbone interact. energy: 2.144 local terms energy: -217.356512 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -45.961 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: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -678.048868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.048868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.048868 (E_RNA) where: Base-Base interactions energy: -443.252 where: short stacking energy: -205.847 Base-Backbone interact. energy: -0.776 local terms energy: -234.020833 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -64.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -629.808817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.808817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.808817 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -187.235 Base-Backbone interact. energy: 0.685 local terms energy: -191.150265 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -42.671 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: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -540.852202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.852202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.852202 (E_RNA) where: Base-Base interactions energy: -350.898 where: short stacking energy: -153.110 Base-Backbone interact. energy: -1.851 local terms energy: -188.102700 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -496.928687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.928687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.928687 (E_RNA) where: Base-Base interactions energy: -309.310 where: short stacking energy: -139.115 Base-Backbone interact. energy: -1.082 local terms energy: -186.536795 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -233.507381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.507381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.507381 (E_RNA) where: Base-Base interactions energy: -93.239 where: short stacking energy: -77.087 Base-Backbone interact. energy: -0.926 local terms energy: -139.341548 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -264.192519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.192519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.192519 (E_RNA) where: Base-Base interactions energy: -131.095 where: short stacking energy: -70.619 Base-Backbone interact. energy: -1.050 local terms energy: -132.047553 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: 1.092 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: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -221.106442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.106442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.106442 (E_RNA) where: Base-Base interactions energy: -78.423 where: short stacking energy: -74.350 Base-Backbone interact. energy: -0.984 local terms energy: -141.699134 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -785.226065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.226065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.226065 (E_RNA) where: Base-Base interactions energy: -533.076 where: short stacking energy: -221.774 Base-Backbone interact. energy: -4.127 local terms energy: -248.023313 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -32.269 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: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -734.931742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.931742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.931742 (E_RNA) where: Base-Base interactions energy: -522.748 where: short stacking energy: -206.340 Base-Backbone interact. energy: 2.677 local terms energy: -214.861047 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -683.884597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.884597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.884597 (E_RNA) where: Base-Base interactions energy: -460.603 where: short stacking energy: -200.902 Base-Backbone interact. energy: -1.800 local terms energy: -221.482274 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -677.778508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.778508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.778508 (E_RNA) where: Base-Base interactions energy: -453.786 where: short stacking energy: -212.802 Base-Backbone interact. energy: -0.452 local terms energy: -223.540395 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -58.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -636.838636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.838636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.838636 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -206.333 Base-Backbone interact. energy: 0.492 local terms energy: -208.716279 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -35.729 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: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -537.928381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.928381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.928381 (E_RNA) where: Base-Base interactions energy: -359.498 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.766 local terms energy: -177.664052 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -37.622 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: 223 Temperature: 1.200000 Total energy: -517.371887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.371887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.371887 (E_RNA) where: Base-Base interactions energy: -325.175 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.090 local terms energy: -192.107260 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -38.286 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: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -273.795629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.795629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.795629 (E_RNA) where: Base-Base interactions energy: -141.191 where: short stacking energy: -71.994 Base-Backbone interact. energy: 3.111 local terms energy: -135.716204 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: 0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -212.402336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.402336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.402336 (E_RNA) where: Base-Base interactions energy: -93.328 where: short stacking energy: -72.663 Base-Backbone interact. energy: -1.206 local terms energy: -117.868622 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: 7.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -196.836026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.836026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.836026 (E_RNA) where: Base-Base interactions energy: -69.563 where: short stacking energy: -37.634 Base-Backbone interact. energy: -0.934 local terms energy: -126.338264 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: 12.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -773.359601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.359601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.359601 (E_RNA) where: Base-Base interactions energy: -533.655 where: short stacking energy: -217.277 Base-Backbone interact. energy: -2.144 local terms energy: -237.560979 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -31.932 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: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -769.321806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.321806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.321806 (E_RNA) where: Base-Base interactions energy: -552.299 where: short stacking energy: -209.551 Base-Backbone interact. energy: -2.308 local terms energy: -214.713970 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -679.185464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.185464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.185464 (E_RNA) where: Base-Base interactions energy: -464.234 where: short stacking energy: -194.245 Base-Backbone interact. energy: -1.215 local terms energy: -213.736280 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -53.380 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: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -665.317767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.317767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.317767 (E_RNA) where: Base-Base interactions energy: -450.211 where: short stacking energy: -208.330 Base-Backbone interact. energy: -0.176 local terms energy: -214.930530 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -637.718769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.718769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.718769 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -178.876 Base-Backbone interact. energy: -2.353 local terms energy: -225.695339 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -535.682365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.682365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.682365 (E_RNA) where: Base-Base interactions energy: -340.852 where: short stacking energy: -169.318 Base-Backbone interact. energy: -1.063 local terms energy: -193.767508 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -40.999 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: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -540.902923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.902923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.902923 (E_RNA) where: Base-Base interactions energy: -333.692 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.471 local terms energy: -206.739569 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -36.982 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: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -313.201005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.201005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.201005 (E_RNA) where: Base-Base interactions energy: -164.149 where: short stacking energy: -109.820 Base-Backbone interact. energy: -0.146 local terms energy: -148.906033 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -30.360 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: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -219.118246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.118246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.118246 (E_RNA) where: Base-Base interactions energy: -85.407 where: short stacking energy: -65.760 Base-Backbone interact. energy: 1.213 local terms energy: -134.924224 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -215.115842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.115842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.115842 (E_RNA) where: Base-Base interactions energy: -89.367 where: short stacking energy: -63.081 Base-Backbone interact. energy: 0.392 local terms energy: -126.140165 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -754.519074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.519074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.519074 (E_RNA) where: Base-Base interactions energy: -513.128 where: short stacking energy: -211.287 Base-Backbone interact. energy: -1.602 local terms energy: -239.788473 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -61.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -760.779419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.779419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.779419 (E_RNA) where: Base-Base interactions energy: -545.889 where: short stacking energy: -211.259 Base-Backbone interact. energy: 2.076 local terms energy: -216.966669 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -701.685509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.685509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.685509 (E_RNA) where: Base-Base interactions energy: -488.193 where: short stacking energy: -211.118 Base-Backbone interact. energy: -1.452 local terms energy: -212.040308 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -32.012 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -670.175573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.175573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.175573 (E_RNA) where: Base-Base interactions energy: -454.698 where: short stacking energy: -203.496 Base-Backbone interact. energy: 0.844 local terms energy: -216.320814 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -628.099548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.099548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.099548 (E_RNA) where: Base-Base interactions energy: -444.995 where: short stacking energy: -198.328 Base-Backbone interact. energy: -0.852 local terms energy: -182.253291 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -565.456687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.456687 (E_RNA) where: Base-Base interactions energy: -357.886 where: short stacking energy: -174.424 Base-Backbone interact. energy: -0.628 local terms energy: -206.942152 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -504.970305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.970305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.970305 (E_RNA) where: Base-Base interactions energy: -326.951 where: short stacking energy: -161.496 Base-Backbone interact. energy: 0.373 local terms energy: -178.392127 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -252.750473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.750473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.750473 (E_RNA) where: Base-Base interactions energy: -106.907 where: short stacking energy: -72.077 Base-Backbone interact. energy: -0.092 local terms energy: -145.751336 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -251.163988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.163988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.163988 (E_RNA) where: Base-Base interactions energy: -108.190 where: short stacking energy: -55.396 Base-Backbone interact. energy: 0.688 local terms energy: -143.661739 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -237.376363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.376363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.376363 (E_RNA) where: Base-Base interactions energy: -117.816 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.955 local terms energy: -118.605600 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -769.821690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.821690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.821690 (E_RNA) where: Base-Base interactions energy: -550.466 where: short stacking energy: -238.342 Base-Backbone interact. energy: 1.189 local terms energy: -220.544517 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -64.025 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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -748.183634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.183634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.183634 (E_RNA) where: Base-Base interactions energy: -530.016 where: short stacking energy: -197.601 Base-Backbone interact. energy: 4.153 local terms energy: -222.320340 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -691.049129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.049129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.049129 (E_RNA) where: Base-Base interactions energy: -471.704 where: short stacking energy: -197.055 Base-Backbone interact. energy: -1.374 local terms energy: -217.970836 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -50.724 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: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -643.004909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.004909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.004909 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.308 local terms energy: -217.786651 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -635.844459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.844459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.844459 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -208.832 Base-Backbone interact. energy: -0.605 local terms energy: -225.691884 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -564.706930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.706930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.706930 (E_RNA) where: Base-Base interactions energy: -382.992 where: short stacking energy: -177.883 Base-Backbone interact. energy: 0.496 local terms energy: -182.211032 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -45.093 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: 226 Temperature: 1.200000 Total energy: -509.924468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.924468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.924468 (E_RNA) where: Base-Base interactions energy: -320.698 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.599 local terms energy: -188.627927 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -245.170413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.170413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.170413 (E_RNA) where: Base-Base interactions energy: -107.495 where: short stacking energy: -86.659 Base-Backbone interact. energy: -0.775 local terms energy: -136.900708 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -261.923722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.923722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.923722 (E_RNA) where: Base-Base interactions energy: -126.371 where: short stacking energy: -85.085 Base-Backbone interact. energy: 3.820 local terms energy: -139.372716 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -191.605223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.605223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.605223 (E_RNA) where: Base-Base interactions energy: -89.774 where: short stacking energy: -65.070 Base-Backbone interact. energy: 2.771 local terms energy: -104.601951 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: 8.617 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: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -787.984528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.984528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.984528 (E_RNA) where: Base-Base interactions energy: -537.638 where: short stacking energy: -227.752 Base-Backbone interact. energy: 0.705 local terms energy: -251.051348 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -750.596703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.596703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.596703 (E_RNA) where: Base-Base interactions energy: -522.510 where: short stacking energy: -194.819 Base-Backbone interact. energy: 1.972 local terms energy: -230.059173 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -683.365738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.365738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.365738 (E_RNA) where: Base-Base interactions energy: -449.508 where: short stacking energy: -205.448 Base-Backbone interact. energy: -1.374 local terms energy: -232.483671 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -642.710324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.710324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.710324 (E_RNA) where: Base-Base interactions energy: -417.677 where: short stacking energy: -199.286 Base-Backbone interact. energy: 0.023 local terms energy: -225.055669 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -643.506367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.506367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.506367 (E_RNA) where: Base-Base interactions energy: -423.076 where: short stacking energy: -175.325 Base-Backbone interact. energy: -1.957 local terms energy: -218.473365 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -550.212616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.212616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.212616 (E_RNA) where: Base-Base interactions energy: -366.812 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.702 local terms energy: -182.698918 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -38.051 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: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -515.456631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.456631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.456631 (E_RNA) where: Base-Base interactions energy: -340.458 where: short stacking energy: -182.355 Base-Backbone interact. energy: 4.075 local terms energy: -179.073310 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -267.710420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.710420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.710420 (E_RNA) where: Base-Base interactions energy: -135.430 where: short stacking energy: -100.312 Base-Backbone interact. energy: -0.504 local terms energy: -131.776227 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -5.654 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: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -258.635733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.635733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.635733 (E_RNA) where: Base-Base interactions energy: -122.722 where: short stacking energy: -87.844 Base-Backbone interact. energy: -1.215 local terms energy: -134.699119 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -201.471633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.471633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.471633 (E_RNA) where: Base-Base interactions energy: -75.847 where: short stacking energy: -66.504 Base-Backbone interact. energy: -0.674 local terms energy: -124.950445 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -786.598621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.598621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.598621 (E_RNA) where: Base-Base interactions energy: -537.483 where: short stacking energy: -227.970 Base-Backbone interact. energy: -1.739 local terms energy: -247.376860 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -771.418910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.418910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.418910 (E_RNA) where: Base-Base interactions energy: -541.601 where: short stacking energy: -201.422 Base-Backbone interact. energy: -0.541 local terms energy: -229.276913 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -664.699550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.699550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.699550 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -216.034 Base-Backbone interact. energy: -0.358 local terms energy: -238.607379 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -62.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -672.051121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.051121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.051121 (E_RNA) where: Base-Base interactions energy: -462.544 where: short stacking energy: -188.638 Base-Backbone interact. energy: -3.254 local terms energy: -206.253459 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -609.757342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.757342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.757342 (E_RNA) where: Base-Base interactions energy: -407.082 where: short stacking energy: -175.365 Base-Backbone interact. energy: -0.463 local terms energy: -202.212262 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -36.566 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -528.349392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.349392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.349392 (E_RNA) where: Base-Base interactions energy: -334.390 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.675 local terms energy: -193.284407 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -520.053241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.053241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.053241 (E_RNA) where: Base-Base interactions energy: -352.935 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.398 local terms energy: -166.720644 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -240.371829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.371829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.371829 (E_RNA) where: Base-Base interactions energy: -88.675 where: short stacking energy: -78.203 Base-Backbone interact. energy: -0.219 local terms energy: -151.478222 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -243.658147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.658147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.658147 (E_RNA) where: Base-Base interactions energy: -107.806 where: short stacking energy: -88.174 Base-Backbone interact. energy: -1.161 local terms energy: -134.691120 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -236.554207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.554207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.554207 (E_RNA) where: Base-Base interactions energy: -89.729 where: short stacking energy: -83.973 Base-Backbone interact. energy: -0.371 local terms energy: -146.454598 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -10.845 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: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -789.772366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.772366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.772366 (E_RNA) where: Base-Base interactions energy: -555.744 where: short stacking energy: -235.862 Base-Backbone interact. energy: -2.013 local terms energy: -232.015416 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -67.104 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: 229 Temperature: 0.950000 Total energy: -749.120141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.120141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.120141 (E_RNA) where: Base-Base interactions energy: -533.769 where: short stacking energy: -206.564 Base-Backbone interact. energy: 1.016 local terms energy: -216.367353 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -670.079694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.079694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.079694 (E_RNA) where: Base-Base interactions energy: -452.177 where: short stacking energy: -199.855 Base-Backbone interact. energy: -2.557 local terms energy: -215.345443 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -667.966375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.966375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.966375 (E_RNA) where: Base-Base interactions energy: -455.379 where: short stacking energy: -192.590 Base-Backbone interact. energy: -2.952 local terms energy: -209.635670 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -627.242355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.242355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.242355 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -185.026 Base-Backbone interact. energy: -0.773 local terms energy: -199.469125 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -45.534 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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -560.547503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.547503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.547503 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -163.541 Base-Backbone interact. energy: 0.090 local terms energy: -185.049411 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -38.051 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: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -523.270792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.270792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.270792 (E_RNA) where: Base-Base interactions energy: -349.610 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.705 local terms energy: -172.956186 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -37.510 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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -236.847473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.847473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.847473 (E_RNA) where: Base-Base interactions energy: -99.494 where: short stacking energy: -90.816 Base-Backbone interact. energy: -0.390 local terms energy: -136.963097 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -18.366 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: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -215.393014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.393014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.393014 (E_RNA) where: Base-Base interactions energy: -83.515 where: short stacking energy: -68.427 Base-Backbone interact. energy: -2.303 local terms energy: -129.574832 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: 2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -206.597169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.597169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.597169 (E_RNA) where: Base-Base interactions energy: -69.694 where: short stacking energy: -61.733 Base-Backbone interact. energy: 0.722 local terms energy: -137.625178 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -26.155 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: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -780.123100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.123100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.123100 (E_RNA) where: Base-Base interactions energy: -538.813 where: short stacking energy: -230.266 Base-Backbone interact. energy: -1.349 local terms energy: -239.960186 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -65.011 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: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -749.698354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.698354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.698354 (E_RNA) where: Base-Base interactions energy: -524.483 where: short stacking energy: -206.367 Base-Backbone interact. energy: 0.142 local terms energy: -225.356927 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -682.958381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.958381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.958381 (E_RNA) where: Base-Base interactions energy: -447.773 where: short stacking energy: -206.385 Base-Backbone interact. energy: -1.635 local terms energy: -233.550494 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -631.245708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.245708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.245708 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -191.200 Base-Backbone interact. energy: -0.226 local terms energy: -217.140121 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -583.072044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.072044 (E_RNA) where: Base-Base interactions energy: -372.617 where: short stacking energy: -194.782 Base-Backbone interact. energy: -1.135 local terms energy: -209.319270 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -52.569 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: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -575.095255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.095255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.095255 (E_RNA) where: Base-Base interactions energy: -363.116 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.933 local terms energy: -211.046403 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -36.354 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: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -525.504948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.504948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.504948 (E_RNA) where: Base-Base interactions energy: -327.911 where: short stacking energy: -166.375 Base-Backbone interact. energy: 2.029 local terms energy: -199.622710 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -42.249 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: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -227.152001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.152001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.152001 (E_RNA) where: Base-Base interactions energy: -78.314 where: short stacking energy: -76.174 Base-Backbone interact. energy: -0.038 local terms energy: -148.800267 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -227.234325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.234325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.234325 (E_RNA) where: Base-Base interactions energy: -88.022 where: short stacking energy: -71.364 Base-Backbone interact. energy: -0.830 local terms energy: -138.382287 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: 2.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -201.981640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.981640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.981640 (E_RNA) where: Base-Base interactions energy: -69.740 where: short stacking energy: -49.548 Base-Backbone interact. energy: -0.173 local terms energy: -132.069215 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: 7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -776.243359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.243359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.243359 (E_RNA) where: Base-Base interactions energy: -549.153 where: short stacking energy: -229.640 Base-Backbone interact. energy: 1.592 local terms energy: -228.681537 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -60.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -735.519046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.519046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.519046 (E_RNA) where: Base-Base interactions energy: -520.605 where: short stacking energy: -201.095 Base-Backbone interact. energy: 1.092 local terms energy: -216.006666 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -43.018 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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -703.233820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.233820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.233820 (E_RNA) where: Base-Base interactions energy: -463.650 where: short stacking energy: -215.767 Base-Backbone interact. energy: -0.925 local terms energy: -238.659325 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -59.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -635.588881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.588881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.588881 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -184.729 Base-Backbone interact. energy: -1.023 local terms energy: -208.136622 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -571.141731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.141731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.141731 (E_RNA) where: Base-Base interactions energy: -369.681 where: short stacking energy: -174.034 Base-Backbone interact. energy: 0.016 local terms energy: -201.476175 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -599.335552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.335552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.335552 (E_RNA) where: Base-Base interactions energy: -403.074 where: short stacking energy: -197.711 Base-Backbone interact. energy: -0.487 local terms energy: -195.774426 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -516.787876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.787876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.787876 (E_RNA) where: Base-Base interactions energy: -336.573 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.950 local terms energy: -179.264906 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -18.528 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: 231 Temperature: 1.250000 Total energy: -246.275825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.275825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.275825 (E_RNA) where: Base-Base interactions energy: -124.269 where: short stacking energy: -79.444 Base-Backbone interact. energy: -1.303 local terms energy: -120.704171 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: 9.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -206.734911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.734911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.734911 (E_RNA) where: Base-Base interactions energy: -71.516 where: short stacking energy: -60.938 Base-Backbone interact. energy: -1.475 local terms energy: -133.743823 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -207.362724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.362724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.362724 (E_RNA) where: Base-Base interactions energy: -83.170 where: short stacking energy: -72.547 Base-Backbone interact. energy: 1.065 local terms energy: -125.257826 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -0.886 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -764.312610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.312610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.312610 (E_RNA) where: Base-Base interactions energy: -542.589 where: short stacking energy: -192.997 Base-Backbone interact. energy: -0.774 local terms energy: -220.950517 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -50.732 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: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -766.273174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.273174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.273174 (E_RNA) where: Base-Base interactions energy: -538.950 where: short stacking energy: -225.841 Base-Backbone interact. energy: -1.040 local terms energy: -226.283923 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -61.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -673.747316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.747316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.747316 (E_RNA) where: Base-Base interactions energy: -458.737 where: short stacking energy: -198.381 Base-Backbone interact. energy: 0.312 local terms energy: -215.321490 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -56.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -667.515566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.515566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.515566 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -219.311 Base-Backbone interact. energy: -1.501 local terms energy: -230.990081 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -64.603 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -652.868593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.868593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.868593 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -198.218 Base-Backbone interact. energy: 0.568 local terms energy: -234.208754 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -580.068662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068662 (E_RNA) where: Base-Base interactions energy: -378.845 where: short stacking energy: -181.787 Base-Backbone interact. energy: -0.704 local terms energy: -200.519865 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -579.810474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.810474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.810474 (E_RNA) where: Base-Base interactions energy: -402.487 where: short stacking energy: -188.662 Base-Backbone interact. energy: -1.223 local terms energy: -176.100263 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -252.605572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.605572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.605572 (E_RNA) where: Base-Base interactions energy: -109.032 where: short stacking energy: -84.114 Base-Backbone interact. energy: -0.399 local terms energy: -143.174232 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -217.610946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.610946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.610946 (E_RNA) where: Base-Base interactions energy: -95.798 where: short stacking energy: -68.931 Base-Backbone interact. energy: -0.756 local terms energy: -121.056866 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: 0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -209.697247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.697247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.697247 (E_RNA) where: Base-Base interactions energy: -59.686 where: short stacking energy: -53.242 Base-Backbone interact. energy: 1.611 local terms energy: -151.621739 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -784.134528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.134528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.134528 (E_RNA) where: Base-Base interactions energy: -565.638 where: short stacking energy: -210.891 Base-Backbone interact. energy: 1.447 local terms energy: -219.942832 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -765.927850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.927850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.927850 (E_RNA) where: Base-Base interactions energy: -550.878 where: short stacking energy: -226.922 Base-Backbone interact. energy: 0.966 local terms energy: -216.016235 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -686.790614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.790614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.790614 (E_RNA) where: Base-Base interactions energy: -453.927 where: short stacking energy: -195.930 Base-Backbone interact. energy: -0.002 local terms energy: -232.862289 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -49.116 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -650.099734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.099734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.099734 (E_RNA) where: Base-Base interactions energy: -434.110 where: short stacking energy: -205.845 Base-Backbone interact. energy: -1.680 local terms energy: -214.310157 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -641.476625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.476625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.476625 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -198.137 Base-Backbone interact. energy: -0.705 local terms energy: -214.169705 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -578.719703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.719703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.719703 (E_RNA) where: Base-Base interactions energy: -376.639 where: short stacking energy: -182.868 Base-Backbone interact. energy: -0.245 local terms energy: -201.835166 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -529.360870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.360870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.360870 (E_RNA) where: Base-Base interactions energy: -330.767 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.699 local terms energy: -197.895027 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -231.593026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.593026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.593026 (E_RNA) where: Base-Base interactions energy: -101.367 where: short stacking energy: -76.750 Base-Backbone interact. energy: 0.354 local terms energy: -130.580547 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -5.893 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: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -228.789845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.789845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.789845 (E_RNA) where: Base-Base interactions energy: -98.556 where: short stacking energy: -76.627 Base-Backbone interact. energy: 2.144 local terms energy: -132.377630 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -202.303092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.303092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.303092 (E_RNA) where: Base-Base interactions energy: -92.020 where: short stacking energy: -77.794 Base-Backbone interact. energy: 3.996 local terms energy: -114.278192 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -770.832625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.832625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.832625 (E_RNA) where: Base-Base interactions energy: -561.883 where: short stacking energy: -212.179 Base-Backbone interact. energy: 3.972 local terms energy: -212.921260 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -730.179530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.179530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.179530 (E_RNA) where: Base-Base interactions energy: -516.999 where: short stacking energy: -192.521 Base-Backbone interact. energy: 0.879 local terms energy: -214.060149 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -53.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -679.748299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.748299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.748299 (E_RNA) where: Base-Base interactions energy: -451.621 where: short stacking energy: -210.188 Base-Backbone interact. energy: -1.148 local terms energy: -226.978630 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -56.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -665.771355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.771355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.771355 (E_RNA) where: Base-Base interactions energy: -442.723 where: short stacking energy: -214.390 Base-Backbone interact. energy: -1.634 local terms energy: -221.413935 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -57.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -592.687943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.687943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.687943 (E_RNA) where: Base-Base interactions energy: -379.409 where: short stacking energy: -175.873 Base-Backbone interact. energy: 0.131 local terms energy: -213.409819 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -625.167863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.167863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.167863 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -177.726 Base-Backbone interact. energy: -2.299 local terms energy: -192.212594 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -513.093381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.093381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.093381 (E_RNA) where: Base-Base interactions energy: -318.402 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.452 local terms energy: -194.239681 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -26.681 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: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -240.220115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.220115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.220115 (E_RNA) where: Base-Base interactions energy: -115.864 where: short stacking energy: -90.857 Base-Backbone interact. energy: -0.657 local terms energy: -123.698578 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -1.828 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: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -226.673517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.673517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.673517 (E_RNA) where: Base-Base interactions energy: -73.537 where: short stacking energy: -65.587 Base-Backbone interact. energy: -0.900 local terms energy: -152.236303 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -216.194240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.194240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.194240 (E_RNA) where: Base-Base interactions energy: -85.373 where: short stacking energy: -62.591 Base-Backbone interact. energy: -0.836 local terms energy: -129.985122 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -770.103824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.103824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.103824 (E_RNA) where: Base-Base interactions energy: -548.665 where: short stacking energy: -210.415 Base-Backbone interact. energy: -0.776 local terms energy: -220.662728 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -54.147 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -747.959074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.959074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.959074 (E_RNA) where: Base-Base interactions energy: -512.207 where: short stacking energy: -211.773 Base-Backbone interact. energy: -0.023 local terms energy: -235.729428 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -62.911 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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -669.992541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.992541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.992541 (E_RNA) where: Base-Base interactions energy: -446.328 where: short stacking energy: -192.090 Base-Backbone interact. energy: 0.025 local terms energy: -223.690310 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -55.092 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: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -654.202505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.202505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.202505 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -207.671 Base-Backbone interact. energy: -1.503 local terms energy: -213.969155 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -604.964053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.964053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.964053 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -197.704 Base-Backbone interact. energy: -2.519 local terms energy: -205.421172 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -628.378169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.378169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.378169 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -189.444 Base-Backbone interact. energy: 1.607 local terms energy: -210.596681 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -53.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -543.885870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.885870 (E_RNA) where: Base-Base interactions energy: -354.814 where: short stacking energy: -160.682 Base-Backbone interact. energy: 1.482 local terms energy: -190.554276 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -262.581634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.581634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.581634 (E_RNA) where: Base-Base interactions energy: -110.505 where: short stacking energy: -87.730 Base-Backbone interact. energy: -1.855 local terms energy: -150.221205 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -239.461952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.461952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.461952 (E_RNA) where: Base-Base interactions energy: -100.077 where: short stacking energy: -59.699 Base-Backbone interact. energy: -0.051 local terms energy: -139.334128 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: 9.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -218.095987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.095987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.095987 (E_RNA) where: Base-Base interactions energy: -86.645 where: short stacking energy: -72.003 Base-Backbone interact. energy: -1.562 local terms energy: -129.888432 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: 8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -782.745641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.745641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.745641 (E_RNA) where: Base-Base interactions energy: -557.970 where: short stacking energy: -206.891 Base-Backbone interact. energy: 4.375 local terms energy: -229.151324 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -747.652757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.652757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.652757 (E_RNA) where: Base-Base interactions energy: -493.902 where: short stacking energy: -229.930 Base-Backbone interact. energy: -2.322 local terms energy: -251.428852 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -68.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -694.529509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.529509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.529509 (E_RNA) where: Base-Base interactions energy: -452.898 where: short stacking energy: -214.257 Base-Backbone interact. energy: -1.761 local terms energy: -239.869729 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -678.264644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.264644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.264644 (E_RNA) where: Base-Base interactions energy: -462.557 where: short stacking energy: -211.802 Base-Backbone interact. energy: 1.465 local terms energy: -217.172341 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -55.631 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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -659.843818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.843818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.843818 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -202.383 Base-Backbone interact. energy: -0.974 local terms energy: -217.812268 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -57.081 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: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -577.586645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.586645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586645 (E_RNA) where: Base-Base interactions energy: -382.300 where: short stacking energy: -200.695 Base-Backbone interact. energy: -0.669 local terms energy: -194.617354 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -575.241882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.241882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.241882 (E_RNA) where: Base-Base interactions energy: -371.873 where: short stacking energy: -157.055 Base-Backbone interact. energy: 0.686 local terms energy: -204.055148 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -239.709082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.709082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.709082 (E_RNA) where: Base-Base interactions energy: -97.223 where: short stacking energy: -88.221 Base-Backbone interact. energy: -1.191 local terms energy: -141.295184 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -213.819957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.819957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.819957 (E_RNA) where: Base-Base interactions energy: -76.477 where: short stacking energy: -55.696 Base-Backbone interact. energy: -0.674 local terms energy: -136.668577 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: 4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -214.806318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.806318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.806318 (E_RNA) where: Base-Base interactions energy: -60.070 where: short stacking energy: -47.716 Base-Backbone interact. energy: 1.199 local terms energy: -155.935805 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: 3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -773.868618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.868618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.868618 (E_RNA) where: Base-Base interactions energy: -547.609 where: short stacking energy: -212.831 Base-Backbone interact. energy: 0.022 local terms energy: -226.281765 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -750.248565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.248565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.248565 (E_RNA) where: Base-Base interactions energy: -512.895 where: short stacking energy: -194.820 Base-Backbone interact. energy: -1.874 local terms energy: -235.479576 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -61.878 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: 237 Temperature: 1.000000 Total energy: -687.065444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.065444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.065444 (E_RNA) where: Base-Base interactions energy: -463.674 where: short stacking energy: -209.805 Base-Backbone interact. energy: -2.233 local terms energy: -221.158285 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -664.023827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.023827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.023827 (E_RNA) where: Base-Base interactions energy: -439.494 where: short stacking energy: -208.288 Base-Backbone interact. energy: -0.661 local terms energy: -223.868813 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -38.180 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: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -655.507614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.507614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.507614 (E_RNA) where: Base-Base interactions energy: -449.450 where: short stacking energy: -202.397 Base-Backbone interact. energy: 0.529 local terms energy: -206.586741 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -56.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -567.634217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.634217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.634217 (E_RNA) where: Base-Base interactions energy: -377.385 where: short stacking energy: -176.722 Base-Backbone interact. energy: -0.900 local terms energy: -189.348633 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -562.621345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.621345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621345 (E_RNA) where: Base-Base interactions energy: -356.411 where: short stacking energy: -175.282 Base-Backbone interact. energy: 0.737 local terms energy: -206.947197 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -262.814350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.814350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.814350 (E_RNA) where: Base-Base interactions energy: -80.956 where: short stacking energy: -75.489 Base-Backbone interact. energy: -1.814 local terms energy: -180.044651 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -15.480 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: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -242.880618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.880618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.880618 (E_RNA) where: Base-Base interactions energy: -103.998 where: short stacking energy: -65.350 Base-Backbone interact. energy: -0.546 local terms energy: -138.336694 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -6.473 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: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -214.226954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.226954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.226954 (E_RNA) where: Base-Base interactions energy: -79.371 where: short stacking energy: -70.537 Base-Backbone interact. energy: -0.901 local terms energy: -133.955265 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: 6.235 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: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -794.771904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.771904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.771904 (E_RNA) where: Base-Base interactions energy: -573.986 where: short stacking energy: -218.043 Base-Backbone interact. energy: 1.399 local terms energy: -222.185012 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -773.993029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.993029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.993029 (E_RNA) where: Base-Base interactions energy: -528.755 where: short stacking energy: -225.610 Base-Backbone interact. energy: -1.597 local terms energy: -243.640314 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -63.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -672.718579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.718579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.718579 (E_RNA) where: Base-Base interactions energy: -440.651 where: short stacking energy: -193.744 Base-Backbone interact. energy: -0.774 local terms energy: -231.292960 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -59.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -682.837884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.837884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.837884 (E_RNA) where: Base-Base interactions energy: -444.085 where: short stacking energy: -201.910 Base-Backbone interact. energy: -0.979 local terms energy: -237.773550 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -69.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -640.532096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.532096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.532096 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -189.780 Base-Backbone interact. energy: -0.323 local terms energy: -213.662527 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -565.371879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.371879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.371879 (E_RNA) where: Base-Base interactions energy: -355.137 where: short stacking energy: -166.411 Base-Backbone interact. energy: -1.889 local terms energy: -208.345983 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -520.278625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.278625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.278625 (E_RNA) where: Base-Base interactions energy: -336.353 where: short stacking energy: -162.039 Base-Backbone interact. energy: 0.062 local terms energy: -183.987584 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -295.317237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.317237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.317237 (E_RNA) where: Base-Base interactions energy: -141.991 where: short stacking energy: -78.766 Base-Backbone interact. energy: -0.456 local terms energy: -152.870132 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -228.721944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.721944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.721944 (E_RNA) where: Base-Base interactions energy: -98.960 where: short stacking energy: -80.219 Base-Backbone interact. energy: 7.696 local terms energy: -137.458167 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -13.842 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -212.870065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.870065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.870065 (E_RNA) where: Base-Base interactions energy: -106.785 where: short stacking energy: -71.239 Base-Backbone interact. energy: 2.791 local terms energy: -108.876331 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -791.735918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.735918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.735918 (E_RNA) where: Base-Base interactions energy: -564.436 where: short stacking energy: -217.768 Base-Backbone interact. energy: -1.253 local terms energy: -226.046691 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -781.497487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.497487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.497487 (E_RNA) where: Base-Base interactions energy: -552.757 where: short stacking energy: -234.260 Base-Backbone interact. energy: 0.952 local terms energy: -229.692969 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -62.389 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: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -679.553518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.553518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.553518 (E_RNA) where: Base-Base interactions energy: -445.411 where: short stacking energy: -200.533 Base-Backbone interact. energy: -0.541 local terms energy: -233.600977 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -55.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -659.575109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.575109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.575109 (E_RNA) where: Base-Base interactions energy: -451.943 where: short stacking energy: -215.117 Base-Backbone interact. energy: -0.006 local terms energy: -207.625788 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -640.033264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.033264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.033264 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -186.870 Base-Backbone interact. energy: -0.525 local terms energy: -213.082701 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -538.960870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.960870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.960870 (E_RNA) where: Base-Base interactions energy: -340.128 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.772 local terms energy: -198.060740 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -44.729 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -551.612966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.612966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.612966 (E_RNA) where: Base-Base interactions energy: -357.222 where: short stacking energy: -166.865 Base-Backbone interact. energy: -1.757 local terms energy: -192.634402 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -357.279896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.279896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.279896 (E_RNA) where: Base-Base interactions energy: -195.321 where: short stacking energy: -101.970 Base-Backbone interact. energy: -1.316 local terms energy: -160.642945 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -259.548391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.548391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.548391 (E_RNA) where: Base-Base interactions energy: -118.040 where: short stacking energy: -84.349 Base-Backbone interact. energy: -1.984 local terms energy: -139.524543 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -10.830 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: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -211.496603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.496603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.496603 (E_RNA) where: Base-Base interactions energy: -77.422 where: short stacking energy: -65.147 Base-Backbone interact. energy: 0.319 local terms energy: -134.393693 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -25.391 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: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -786.595061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.595061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.595061 (E_RNA) where: Base-Base interactions energy: -543.969 where: short stacking energy: -211.622 Base-Backbone interact. energy: -2.387 local terms energy: -240.239601 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -32.644 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: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -773.418797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.418797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.418797 (E_RNA) where: Base-Base interactions energy: -555.175 where: short stacking energy: -214.114 Base-Backbone interact. energy: -2.502 local terms energy: -215.741282 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -681.864227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.864227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.864227 (E_RNA) where: Base-Base interactions energy: -457.331 where: short stacking energy: -212.618 Base-Backbone interact. energy: -0.385 local terms energy: -224.148269 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -30.716 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -685.706305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.706305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.706305 (E_RNA) where: Base-Base interactions energy: -470.572 where: short stacking energy: -206.042 Base-Backbone interact. energy: 0.570 local terms energy: -215.704657 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -635.257704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.257704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.257704 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -193.521 Base-Backbone interact. energy: -0.412 local terms energy: -211.435334 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -50.726 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: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -546.423522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.423522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.423522 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -178.464 Base-Backbone interact. energy: -1.701 local terms energy: -187.145120 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -26.139 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: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -541.524251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.524251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.524251 (E_RNA) where: Base-Base interactions energy: -330.979 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.392 local terms energy: -210.153794 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -45.324 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -381.340201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.340201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.340201 (E_RNA) where: Base-Base interactions energy: -203.298 where: short stacking energy: -119.173 Base-Backbone interact. energy: 4.842 local terms energy: -182.884653 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -214.973556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.973556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.973556 (E_RNA) where: Base-Base interactions energy: -81.077 where: short stacking energy: -72.322 Base-Backbone interact. energy: 2.617 local terms energy: -136.514374 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -201.413468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.413468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.413468 (E_RNA) where: Base-Base interactions energy: -72.902 where: short stacking energy: -60.084 Base-Backbone interact. energy: -1.489 local terms energy: -127.021969 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: 12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -786.448062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.448062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.448062 (E_RNA) where: Base-Base interactions energy: -557.231 where: short stacking energy: -234.357 Base-Backbone interact. energy: -1.246 local terms energy: -227.970593 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -759.168579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.168579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.168579 (E_RNA) where: Base-Base interactions energy: -543.481 where: short stacking energy: -203.727 Base-Backbone interact. energy: 0.293 local terms energy: -215.980425 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -42.117 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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -664.708365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.708365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.708365 (E_RNA) where: Base-Base interactions energy: -443.769 where: short stacking energy: -208.034 Base-Backbone interact. energy: -0.790 local terms energy: -220.149349 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -677.510243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.510243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.510243 (E_RNA) where: Base-Base interactions energy: -452.287 where: short stacking energy: -206.079 Base-Backbone interact. energy: -2.722 local terms energy: -222.501619 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -57.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -648.950880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.950880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.950880 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -195.058 Base-Backbone interact. energy: -1.036 local terms energy: -220.176095 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -544.922971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.922971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.922971 (E_RNA) where: Base-Base interactions energy: -342.289 where: short stacking energy: -176.609 Base-Backbone interact. energy: -0.352 local terms energy: -202.281535 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -535.779454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.779454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.779454 (E_RNA) where: Base-Base interactions energy: -343.914 where: short stacking energy: -181.789 Base-Backbone interact. energy: 1.045 local terms energy: -192.910114 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -338.334402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.334402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.334402 (E_RNA) where: Base-Base interactions energy: -175.819 where: short stacking energy: -87.995 Base-Backbone interact. energy: -0.264 local terms energy: -162.251933 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -223.733720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.733720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.733720 (E_RNA) where: Base-Base interactions energy: -83.564 where: short stacking energy: -77.760 Base-Backbone interact. energy: 1.439 local terms energy: -141.608653 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -13.544 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: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -252.743822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.743822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.743822 (E_RNA) where: Base-Base interactions energy: -111.163 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.537 local terms energy: -141.043165 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -765.049393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.049393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.049393 (E_RNA) where: Base-Base interactions energy: -529.154 where: short stacking energy: -223.299 Base-Backbone interact. energy: -2.018 local terms energy: -233.877688 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -767.861691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.861691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.861691 (E_RNA) where: Base-Base interactions energy: -552.069 where: short stacking energy: -218.122 Base-Backbone interact. energy: 1.860 local terms energy: -217.653117 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -51.700 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -701.484861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.484861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.484861 (E_RNA) where: Base-Base interactions energy: -475.812 where: short stacking energy: -225.134 Base-Backbone interact. energy: -1.088 local terms energy: -224.585249 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -65.110 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: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -637.259807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.259807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.259807 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -204.230 Base-Backbone interact. energy: -1.062 local terms energy: -213.146306 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -685.592013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.592013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.592013 (E_RNA) where: Base-Base interactions energy: -447.778 where: short stacking energy: -214.205 Base-Backbone interact. energy: -0.193 local terms energy: -237.620611 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -57.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -532.403561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.403561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.403561 (E_RNA) where: Base-Base interactions energy: -349.439 where: short stacking energy: -158.923 Base-Backbone interact. energy: -1.105 local terms energy: -181.860010 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -524.162464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.162464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.162464 (E_RNA) where: Base-Base interactions energy: -345.177 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.789 local terms energy: -178.195770 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -343.603789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.603789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.603789 (E_RNA) where: Base-Base interactions energy: -182.185 where: short stacking energy: -112.083 Base-Backbone interact. energy: -0.239 local terms energy: -161.179884 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -265.418425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.418425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.418425 (E_RNA) where: Base-Base interactions energy: -121.278 where: short stacking energy: -83.605 Base-Backbone interact. energy: 0.258 local terms energy: -144.398648 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -190.684444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.684444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.684444 (E_RNA) where: Base-Base interactions energy: -64.636 where: short stacking energy: -52.480 Base-Backbone interact. energy: -0.587 local terms energy: -125.460932 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: 2.738 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: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -763.571119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.571119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.571119 (E_RNA) where: Base-Base interactions energy: -529.890 where: short stacking energy: -226.197 Base-Backbone interact. energy: 2.402 local terms energy: -236.083576 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -67.638 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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -780.461008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.461008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.461008 (E_RNA) where: Base-Base interactions energy: -556.513 where: short stacking energy: -207.792 Base-Backbone interact. energy: -0.075 local terms energy: -223.873345 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -675.561831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.561831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.561831 (E_RNA) where: Base-Base interactions energy: -443.026 where: short stacking energy: -198.121 Base-Backbone interact. energy: -1.955 local terms energy: -230.580544 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -671.442078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.442078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.442078 (E_RNA) where: Base-Base interactions energy: -445.590 where: short stacking energy: -203.180 Base-Backbone interact. energy: -0.779 local terms energy: -225.073201 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -31.412 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: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -623.015863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.015863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.015863 (E_RNA) where: Base-Base interactions energy: -430.757 where: short stacking energy: -202.329 Base-Backbone interact. energy: -1.455 local terms energy: -190.804002 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -32.855 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: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -537.523410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.523410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.523410 (E_RNA) where: Base-Base interactions energy: -343.045 where: short stacking energy: -166.825 Base-Backbone interact. energy: 2.074 local terms energy: -196.552593 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -40.973 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: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -516.166281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.166281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.166281 (E_RNA) where: Base-Base interactions energy: -337.566 where: short stacking energy: -159.975 Base-Backbone interact. energy: -1.255 local terms energy: -177.345754 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -37.055 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: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -373.364845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.364845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.364845 (E_RNA) where: Base-Base interactions energy: -201.021 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.783 local terms energy: -171.560466 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -24.497 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: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -267.551581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.551581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.551581 (E_RNA) where: Base-Base interactions energy: -127.486 where: short stacking energy: -87.561 Base-Backbone interact. energy: 2.204 local terms energy: -142.269382 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -225.411218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.411218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.411218 (E_RNA) where: Base-Base interactions energy: -92.305 where: short stacking energy: -68.531 Base-Backbone interact. energy: 3.042 local terms energy: -136.148729 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: 7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -778.715358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.715358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.715358 (E_RNA) where: Base-Base interactions energy: -542.465 where: short stacking energy: -214.768 Base-Backbone interact. energy: -0.052 local terms energy: -236.198834 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -758.163645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.163645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.163645 (E_RNA) where: Base-Base interactions energy: -529.051 where: short stacking energy: -221.723 Base-Backbone interact. energy: 0.925 local terms energy: -230.037478 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -664.949104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.949104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.949104 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -191.857 Base-Backbone interact. energy: -1.164 local terms energy: -233.335661 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -55.124 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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -658.906704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.906704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.906704 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -199.765 Base-Backbone interact. energy: -2.416 local terms energy: -217.019989 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -621.736666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.736666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.736666 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -182.446 Base-Backbone interact. energy: -0.101 local terms energy: -195.108173 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -550.836592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.836592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.836592 (E_RNA) where: Base-Base interactions energy: -358.218 where: short stacking energy: -172.730 Base-Backbone interact. energy: -1.952 local terms energy: -190.666588 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -40.300 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: 244 Temperature: 1.200000 Total energy: -528.159659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.159659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.159659 (E_RNA) where: Base-Base interactions energy: -333.488 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.845 local terms energy: -193.827244 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -354.158497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.158497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.158497 (E_RNA) where: Base-Base interactions energy: -183.669 where: short stacking energy: -101.587 Base-Backbone interact. energy: -0.580 local terms energy: -169.910135 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -301.736951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.736951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.736951 (E_RNA) where: Base-Base interactions energy: -147.338 where: short stacking energy: -81.742 Base-Backbone interact. energy: 2.202 local terms energy: -156.600125 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -193.992041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.992041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.992041 (E_RNA) where: Base-Base interactions energy: -68.844 where: short stacking energy: -58.272 Base-Backbone interact. energy: -1.088 local terms energy: -124.060489 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: 11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -772.967623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.967623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.967623 (E_RNA) where: Base-Base interactions energy: -545.783 where: short stacking energy: -211.950 Base-Backbone interact. energy: -0.739 local terms energy: -226.445513 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -689.833088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.833088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.833088 (E_RNA) where: Base-Base interactions energy: -458.606 where: short stacking energy: -212.633 Base-Backbone interact. energy: -0.002 local terms energy: -231.224951 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -63.918 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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -721.555965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.555965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.555965 (E_RNA) where: Base-Base interactions energy: -513.860 where: short stacking energy: -203.178 Base-Backbone interact. energy: -0.763 local terms energy: -206.932820 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -54.732 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -684.911076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.911076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.911076 (E_RNA) where: Base-Base interactions energy: -455.716 where: short stacking energy: -210.993 Base-Backbone interact. energy: -1.465 local terms energy: -227.730288 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -60.513 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: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -635.989635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.989635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.989635 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -184.846 Base-Backbone interact. energy: -1.840 local terms energy: -197.808947 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -571.407765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.407765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.407765 (E_RNA) where: Base-Base interactions energy: -368.221 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.691 local terms energy: -202.495521 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -531.278783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.278783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.278783 (E_RNA) where: Base-Base interactions energy: -336.539 where: short stacking energy: -156.409 Base-Backbone interact. energy: -1.127 local terms energy: -193.612168 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -36.906 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: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -311.042844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.042844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.042844 (E_RNA) where: Base-Base interactions energy: -172.512 where: short stacking energy: -78.215 Base-Backbone interact. energy: 0.691 local terms energy: -139.222229 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -1.189 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: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -319.643796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.643796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.643796 (E_RNA) where: Base-Base interactions energy: -183.592 where: short stacking energy: -92.371 Base-Backbone interact. energy: 0.146 local terms energy: -136.197140 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -10.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -195.903866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.903866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.903866 (E_RNA) where: Base-Base interactions energy: -62.458 where: short stacking energy: -50.329 Base-Backbone interact. energy: -0.181 local terms energy: -133.264349 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: 5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -776.511193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.511193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.511193 (E_RNA) where: Base-Base interactions energy: -563.415 where: short stacking energy: -205.640 Base-Backbone interact. energy: -2.034 local terms energy: -211.062155 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -41.129 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: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -702.126014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.126014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.126014 (E_RNA) where: Base-Base interactions energy: -469.590 where: short stacking energy: -214.462 Base-Backbone interact. energy: -1.160 local terms energy: -231.375684 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -59.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -699.380284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.380284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.380284 (E_RNA) where: Base-Base interactions energy: -475.115 where: short stacking energy: -205.691 Base-Backbone interact. energy: -2.874 local terms energy: -221.391171 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -61.400 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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -704.369596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.369596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.369596 (E_RNA) where: Base-Base interactions energy: -479.648 where: short stacking energy: -202.171 Base-Backbone interact. energy: -1.396 local terms energy: -223.325602 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -53.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -638.200228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.200228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.200228 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -194.001 Base-Backbone interact. energy: -0.024 local terms energy: -206.359517 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -564.314358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.314358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.314358 (E_RNA) where: Base-Base interactions energy: -375.994 where: short stacking energy: -176.336 Base-Backbone interact. energy: -3.410 local terms energy: -184.910053 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -40.022 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: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -519.890262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.890262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.890262 (E_RNA) where: Base-Base interactions energy: -336.697 where: short stacking energy: -162.731 Base-Backbone interact. energy: -1.012 local terms energy: -182.180792 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -309.912411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.912411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.912411 (E_RNA) where: Base-Base interactions energy: -162.587 where: short stacking energy: -93.068 Base-Backbone interact. energy: -2.035 local terms energy: -145.291047 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -332.624421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.624421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.624421 (E_RNA) where: Base-Base interactions energy: -183.461 where: short stacking energy: -91.510 Base-Backbone interact. energy: -1.142 local terms energy: -148.021298 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -189.465831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.465831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.465831 (E_RNA) where: Base-Base interactions energy: -64.881 where: short stacking energy: -44.027 Base-Backbone interact. energy: -1.003 local terms energy: -123.582316 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: 13.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -784.244276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.244276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.244276 (E_RNA) where: Base-Base interactions energy: -555.881 where: short stacking energy: -209.917 Base-Backbone interact. energy: 2.323 local terms energy: -230.686599 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -738.256117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.256117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.256117 (E_RNA) where: Base-Base interactions energy: -495.152 where: short stacking energy: -219.822 Base-Backbone interact. energy: -1.940 local terms energy: -241.163694 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -68.375 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: 247 Temperature: 1.000000 Total energy: -694.979928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.979928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.979928 (E_RNA) where: Base-Base interactions energy: -462.704 where: short stacking energy: -215.370 Base-Backbone interact. energy: -0.865 local terms energy: -231.411033 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -65.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -663.828625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.828625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.828625 (E_RNA) where: Base-Base interactions energy: -452.984 where: short stacking energy: -197.324 Base-Backbone interact. energy: -0.769 local terms energy: -210.075935 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -674.943397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.943397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.943397 (E_RNA) where: Base-Base interactions energy: -471.197 where: short stacking energy: -187.372 Base-Backbone interact. energy: -0.490 local terms energy: -203.256285 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -48.461 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: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -592.188180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.188180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.188180 (E_RNA) where: Base-Base interactions energy: -382.170 where: short stacking energy: -189.824 Base-Backbone interact. energy: -2.075 local terms energy: -207.943059 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -507.110256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.110256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.110256 (E_RNA) where: Base-Base interactions energy: -325.065 where: short stacking energy: -142.905 Base-Backbone interact. energy: -0.592 local terms energy: -181.453328 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -34.870 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: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -310.506192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.506192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.506192 (E_RNA) where: Base-Base interactions energy: -164.768 where: short stacking energy: -83.977 Base-Backbone interact. energy: -1.487 local terms energy: -144.251182 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -357.590284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.590284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.590284 (E_RNA) where: Base-Base interactions energy: -198.487 where: short stacking energy: -111.834 Base-Backbone interact. energy: -0.712 local terms energy: -158.391347 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -213.314153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.314153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.314153 (E_RNA) where: Base-Base interactions energy: -89.278 where: short stacking energy: -65.793 Base-Backbone interact. energy: 1.248 local terms energy: -125.283957 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: 1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -740.128617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.128617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.128617 (E_RNA) where: Base-Base interactions energy: -495.323 where: short stacking energy: -223.827 Base-Backbone interact. energy: -1.499 local terms energy: -243.306008 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -68.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -769.286387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.286387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.286387 (E_RNA) where: Base-Base interactions energy: -546.146 where: short stacking energy: -209.211 Base-Backbone interact. energy: -2.029 local terms energy: -221.110755 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -52.766 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: 248 Temperature: 1.000000 Total energy: -680.367770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.367770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.367770 (E_RNA) where: Base-Base interactions energy: -445.082 where: short stacking energy: -201.011 Base-Backbone interact. energy: -1.430 local terms energy: -233.856309 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -655.613654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.613654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.613654 (E_RNA) where: Base-Base interactions energy: -428.854 where: short stacking energy: -198.115 Base-Backbone interact. energy: -0.581 local terms energy: -226.178877 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -703.431650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.431650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.431650 (E_RNA) where: Base-Base interactions energy: -495.345 where: short stacking energy: -198.061 Base-Backbone interact. energy: -1.025 local terms energy: -207.060908 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -54.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -577.693702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.693702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.693702 (E_RNA) where: Base-Base interactions energy: -379.856 where: short stacking energy: -185.802 Base-Backbone interact. energy: -0.212 local terms energy: -197.625200 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -524.361979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.361979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.361979 (E_RNA) where: Base-Base interactions energy: -332.505 where: short stacking energy: -162.487 Base-Backbone interact. energy: -1.865 local terms energy: -189.992953 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -365.173516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.173516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.173516 (E_RNA) where: Base-Base interactions energy: -209.094 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.968 local terms energy: -155.111949 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -336.647539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.647539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.647539 (E_RNA) where: Base-Base interactions energy: -189.283 where: short stacking energy: -117.900 Base-Backbone interact. energy: -0.713 local terms energy: -146.651622 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -209.355318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.355318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.355318 (E_RNA) where: Base-Base interactions energy: -79.263 where: short stacking energy: -50.413 Base-Backbone interact. energy: -1.111 local terms energy: -128.981279 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -736.104193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.104193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.104193 (E_RNA) where: Base-Base interactions energy: -502.916 where: short stacking energy: -216.373 Base-Backbone interact. energy: -0.588 local terms energy: -232.600570 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -62.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -767.536431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.536431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.536431 (E_RNA) where: Base-Base interactions energy: -551.431 where: short stacking energy: -208.261 Base-Backbone interact. energy: -0.046 local terms energy: -216.060233 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -683.800056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.800056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.800056 (E_RNA) where: Base-Base interactions energy: -456.753 where: short stacking energy: -200.404 Base-Backbone interact. energy: -0.356 local terms energy: -226.691677 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -58.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -688.850139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.850139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.850139 (E_RNA) where: Base-Base interactions energy: -482.421 where: short stacking energy: -199.081 Base-Backbone interact. energy: -0.291 local terms energy: -206.138686 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -49.684 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: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -644.093301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.093301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.093301 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -206.185 Base-Backbone interact. energy: -2.523 local terms energy: -204.650209 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -544.369227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.369227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.369227 (E_RNA) where: Base-Base interactions energy: -357.727 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.984 local terms energy: -185.657963 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -522.176685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.176685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.176685 (E_RNA) where: Base-Base interactions energy: -334.333 where: short stacking energy: -161.060 Base-Backbone interact. energy: -2.527 local terms energy: -185.317034 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -34.291 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: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -395.978988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.978988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.978988 (E_RNA) where: Base-Base interactions energy: -219.435 where: short stacking energy: -117.205 Base-Backbone interact. energy: 2.117 local terms energy: -178.660825 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -27.690 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -320.524175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.524175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.524175 (E_RNA) where: Base-Base interactions energy: -166.543 where: short stacking energy: -91.431 Base-Backbone interact. energy: 0.491 local terms energy: -154.472407 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -17.082 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: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -202.111599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.111599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.111599 (E_RNA) where: Base-Base interactions energy: -71.417 where: short stacking energy: -62.932 Base-Backbone interact. energy: -0.418 local terms energy: -130.276656 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -776.973199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.973199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.973199 (E_RNA) where: Base-Base interactions energy: -548.841 where: short stacking energy: -196.860 Base-Backbone interact. energy: -1.782 local terms energy: -226.350043 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -747.713516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.713516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.713516 (E_RNA) where: Base-Base interactions energy: -504.061 where: short stacking energy: -207.105 Base-Backbone interact. energy: -2.455 local terms energy: -241.197517 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -64.368 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: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -721.215427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.215427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.215427 (E_RNA) where: Base-Base interactions energy: -487.665 where: short stacking energy: -208.457 Base-Backbone interact. energy: -0.972 local terms energy: -232.578648 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -698.473295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.473295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.473295 (E_RNA) where: Base-Base interactions energy: -467.161 where: short stacking energy: -216.857 Base-Backbone interact. energy: -1.743 local terms energy: -229.568948 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -63.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -646.843723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.843723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.843723 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -199.538 Base-Backbone interact. energy: -1.023 local terms energy: -210.222448 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -536.070781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.070781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.070781 (E_RNA) where: Base-Base interactions energy: -333.484 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.623 local terms energy: -201.963381 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -36.607 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: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -513.996221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.996221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.996221 (E_RNA) where: Base-Base interactions energy: -321.208 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.054 local terms energy: -192.734799 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -31.660 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: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -431.661141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.661141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.661141 (E_RNA) where: Base-Base interactions energy: -271.441 where: short stacking energy: -139.857 Base-Backbone interact. energy: -1.132 local terms energy: -159.087363 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -310.864674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.864674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.864674 (E_RNA) where: Base-Base interactions energy: -159.074 where: short stacking energy: -82.875 Base-Backbone interact. energy: 0.407 local terms energy: -152.197900 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -203.646558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.646558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.646558 (E_RNA) where: Base-Base interactions energy: -91.648 where: short stacking energy: -84.789 Base-Backbone interact. energy: -0.565 local terms energy: -111.433843 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -776.623727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.623727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.623727 (E_RNA) where: Base-Base interactions energy: -549.905 where: short stacking energy: -208.884 Base-Backbone interact. energy: 0.193 local terms energy: -226.912303 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -730.426227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.426227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.426227 (E_RNA) where: Base-Base interactions energy: -489.166 where: short stacking energy: -198.234 Base-Backbone interact. energy: -2.497 local terms energy: -238.763669 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -63.117 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: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -709.449166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.449166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.449166 (E_RNA) where: Base-Base interactions energy: -491.777 where: short stacking energy: -199.237 Base-Backbone interact. energy: 1.067 local terms energy: -218.739402 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -682.054147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.054147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.054147 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -205.425 Base-Backbone interact. energy: 0.156 local terms energy: -236.574189 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -65.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -643.835487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.835487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.835487 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -207.466 Base-Backbone interact. energy: -1.784 local terms energy: -213.787794 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -532.202095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.202095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.202095 (E_RNA) where: Base-Base interactions energy: -345.517 where: short stacking energy: -166.415 Base-Backbone interact. energy: 0.071 local terms energy: -186.755960 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -47.742 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: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -524.492216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.492216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.492216 (E_RNA) where: Base-Base interactions energy: -337.748 where: short stacking energy: -156.409 Base-Backbone interact. energy: -1.990 local terms energy: -184.753912 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -34.386 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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -443.086080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.086080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.086080 (E_RNA) where: Base-Base interactions energy: -255.899 where: short stacking energy: -136.309 Base-Backbone interact. energy: -0.701 local terms energy: -186.485544 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -321.648681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.648681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.648681 (E_RNA) where: Base-Base interactions energy: -163.718 where: short stacking energy: -90.985 Base-Backbone interact. energy: 2.542 local terms energy: -160.473108 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -217.564229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.564229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.564229 (E_RNA) where: Base-Base interactions energy: -71.496 where: short stacking energy: -65.518 Base-Backbone interact. energy: -1.691 local terms energy: -144.377243 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: 0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -784.786715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.786715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.786715 (E_RNA) where: Base-Base interactions energy: -563.740 where: short stacking energy: -208.366 Base-Backbone interact. energy: 1.199 local terms energy: -222.245092 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -719.644939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.644939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.644939 (E_RNA) where: Base-Base interactions energy: -480.955 where: short stacking energy: -230.530 Base-Backbone interact. energy: -1.915 local terms energy: -236.774704 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -67.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -732.330998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.330998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.330998 (E_RNA) where: Base-Base interactions energy: -507.497 where: short stacking energy: -197.163 Base-Backbone interact. energy: -0.223 local terms energy: -224.610919 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -698.767715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.767715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.767715 (E_RNA) where: Base-Base interactions energy: -468.629 where: short stacking energy: -220.716 Base-Backbone interact. energy: 2.360 local terms energy: -232.498740 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -649.931985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.931985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.931985 (E_RNA) where: Base-Base interactions energy: -451.611 where: short stacking energy: -200.063 Base-Backbone interact. energy: -1.422 local terms energy: -196.898736 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -53.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -514.653220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.653220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.653220 (E_RNA) where: Base-Base interactions energy: -309.921 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.833 local terms energy: -203.898938 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -525.109297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.109297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.109297 (E_RNA) where: Base-Base interactions energy: -328.607 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.527 local terms energy: -195.975014 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -471.633245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.633245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.633245 (E_RNA) where: Base-Base interactions energy: -309.754 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.786 local terms energy: -161.093683 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -318.968163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.968163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.968163 (E_RNA) where: Base-Base interactions energy: -158.221 where: short stacking energy: -98.633 Base-Backbone interact. energy: -0.063 local terms energy: -160.684022 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -16.660 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: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -201.254154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.254154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.254154 (E_RNA) where: Base-Base interactions energy: -77.062 where: short stacking energy: -66.816 Base-Backbone interact. energy: -1.007 local terms energy: -123.185584 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -775.126176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.126176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.126176 (E_RNA) where: Base-Base interactions energy: -551.236 where: short stacking energy: -215.341 Base-Backbone interact. energy: -0.349 local terms energy: -223.541828 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -52.085 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -762.566314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.566314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.566314 (E_RNA) where: Base-Base interactions energy: -520.624 where: short stacking energy: -218.499 Base-Backbone interact. energy: -0.814 local terms energy: -241.127691 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -59.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -698.019468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.019468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.019468 (E_RNA) where: Base-Base interactions energy: -468.501 where: short stacking energy: -212.231 Base-Backbone interact. energy: -0.403 local terms energy: -229.116152 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -705.405814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.405814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.405814 (E_RNA) where: Base-Base interactions energy: -469.086 where: short stacking energy: -223.080 Base-Backbone interact. energy: -0.564 local terms energy: -235.755807 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -65.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -643.428300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.428300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.428300 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -199.627 Base-Backbone interact. energy: -0.134 local terms energy: -211.661695 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -51.612 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: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -551.141414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.141414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.141414 (E_RNA) where: Base-Base interactions energy: -352.269 where: short stacking energy: -174.383 Base-Backbone interact. energy: -1.278 local terms energy: -197.594643 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -511.237569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.237569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.237569 (E_RNA) where: Base-Base interactions energy: -311.797 where: short stacking energy: -149.605 Base-Backbone interact. energy: -1.850 local terms energy: -197.590891 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -32.856 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: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -372.963245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.963245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.963245 (E_RNA) where: Base-Base interactions energy: -228.223 where: short stacking energy: -108.882 Base-Backbone interact. energy: 2.277 local terms energy: -147.016653 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -7.403 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: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -336.099923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.099923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.099923 (E_RNA) where: Base-Base interactions energy: -190.523 where: short stacking energy: -114.322 Base-Backbone interact. energy: -0.238 local terms energy: -145.338322 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -13.758 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: 253 Temperature: 1.350000 Total energy: -215.418438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.418438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.418438 (E_RNA) where: Base-Base interactions energy: -74.525 where: short stacking energy: -54.499 Base-Backbone interact. energy: -0.668 local terms energy: -140.225570 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -772.690364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.690364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.690364 (E_RNA) where: Base-Base interactions energy: -549.743 where: short stacking energy: -208.116 Base-Backbone interact. energy: 0.230 local terms energy: -223.176789 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -759.599511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.599511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.599511 (E_RNA) where: Base-Base interactions energy: -549.053 where: short stacking energy: -219.926 Base-Backbone interact. energy: 0.690 local terms energy: -211.237041 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -55.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -692.569780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.569780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.569780 (E_RNA) where: Base-Base interactions energy: -475.210 where: short stacking energy: -213.209 Base-Backbone interact. energy: -1.309 local terms energy: -216.050331 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -61.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -744.763613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.763613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.763613 (E_RNA) where: Base-Base interactions energy: -503.680 where: short stacking energy: -221.569 Base-Backbone interact. energy: -1.359 local terms energy: -239.723822 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -68.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -625.529863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.529863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.529863 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -195.038 Base-Backbone interact. energy: -2.333 local terms energy: -188.611484 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -523.521412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.521412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.521412 (E_RNA) where: Base-Base interactions energy: -331.096 where: short stacking energy: -149.075 Base-Backbone interact. energy: -1.594 local terms energy: -190.830853 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -34.474 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: 254 Temperature: 1.200000 Total energy: -514.054232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.054232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.054232 (E_RNA) where: Base-Base interactions energy: -321.036 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.184 local terms energy: -192.835030 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -337.309142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.309142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.309142 (E_RNA) where: Base-Base interactions energy: -188.073 where: short stacking energy: -97.397 Base-Backbone interact. energy: -0.506 local terms energy: -148.729698 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -337.542365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.542365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.542365 (E_RNA) where: Base-Base interactions energy: -179.136 where: short stacking energy: -92.847 Base-Backbone interact. energy: -0.329 local terms energy: -158.076934 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -236.600547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.600547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.600547 (E_RNA) where: Base-Base interactions energy: -89.627 where: short stacking energy: -87.157 Base-Backbone interact. energy: 1.584 local terms energy: -148.557717 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -768.585582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.585582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.585582 (E_RNA) where: Base-Base interactions energy: -547.203 where: short stacking energy: -211.028 Base-Backbone interact. energy: -2.361 local terms energy: -219.021392 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -46.057 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -769.130804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.130804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.130804 (E_RNA) where: Base-Base interactions energy: -542.523 where: short stacking energy: -215.685 Base-Backbone interact. energy: -0.943 local terms energy: -225.664418 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -58.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -687.695737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.695737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.695737 (E_RNA) where: Base-Base interactions energy: -454.483 where: short stacking energy: -216.044 Base-Backbone interact. energy: -1.001 local terms energy: -232.211628 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -715.629310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.629310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.629310 (E_RNA) where: Base-Base interactions energy: -502.580 where: short stacking energy: -220.710 Base-Backbone interact. energy: -1.513 local terms energy: -211.536217 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -64.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -633.917229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.917229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.917229 (E_RNA) where: Base-Base interactions energy: -412.138 where: short stacking energy: -179.035 Base-Backbone interact. energy: -0.910 local terms energy: -220.869564 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -50.354 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: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -544.112972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.112972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.112972 (E_RNA) where: Base-Base interactions energy: -357.589 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.882 local terms energy: -185.642329 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -523.738287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.738287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.738287 (E_RNA) where: Base-Base interactions energy: -324.235 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.246 local terms energy: -199.258146 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -324.691399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.691399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.691399 (E_RNA) where: Base-Base interactions energy: -193.915 where: short stacking energy: -95.260 Base-Backbone interact. energy: -1.348 local terms energy: -129.428287 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: 3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -357.799447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.799447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.799447 (E_RNA) where: Base-Base interactions energy: -221.800 where: short stacking energy: -112.347 Base-Backbone interact. energy: 0.424 local terms energy: -136.423831 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -193.438108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.438108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.438108 (E_RNA) where: Base-Base interactions energy: -58.829 where: short stacking energy: -46.747 Base-Backbone interact. energy: -0.662 local terms energy: -133.946720 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -779.445841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.445841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.445841 (E_RNA) where: Base-Base interactions energy: -528.541 where: short stacking energy: -215.278 Base-Backbone interact. energy: -1.247 local terms energy: -249.657846 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -70.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -775.074696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.074696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.074696 (E_RNA) where: Base-Base interactions energy: -541.437 where: short stacking energy: -202.548 Base-Backbone interact. energy: -0.825 local terms energy: -232.812305 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -710.013968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.013968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.013968 (E_RNA) where: Base-Base interactions energy: -472.435 where: short stacking energy: -207.789 Base-Backbone interact. energy: -0.708 local terms energy: -236.871195 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -65.077 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: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -675.878443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.878443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.878443 (E_RNA) where: Base-Base interactions energy: -456.264 where: short stacking energy: -201.537 Base-Backbone interact. energy: -0.431 local terms energy: -219.183924 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -60.355 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: 256 Temperature: 1.100000 Total energy: -639.298362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.298362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.298362 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -197.399 Base-Backbone interact. energy: -0.871 local terms energy: -200.799363 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -49.576 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: 256 Temperature: 1.150000 Total energy: -553.897797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.897797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.897797 (E_RNA) where: Base-Base interactions energy: -378.888 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.606 local terms energy: -174.404675 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -16.835 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: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -521.019917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.019917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.019917 (E_RNA) where: Base-Base interactions energy: -351.498 where: short stacking energy: -160.367 Base-Backbone interact. energy: 0.627 local terms energy: -170.149071 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -40.737 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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -333.447957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.447957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.447957 (E_RNA) where: Base-Base interactions energy: -192.957 where: short stacking energy: -114.535 Base-Backbone interact. energy: -1.127 local terms energy: -139.363933 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -9.890 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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -344.582776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.582776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.582776 (E_RNA) where: Base-Base interactions energy: -174.420 where: short stacking energy: -104.221 Base-Backbone interact. energy: 0.034 local terms energy: -170.196758 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -209.233750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.233750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.233750 (E_RNA) where: Base-Base interactions energy: -92.862 where: short stacking energy: -68.554 Base-Backbone interact. energy: -0.077 local terms energy: -116.294931 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -781.743718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.743718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.743718 (E_RNA) where: Base-Base interactions energy: -549.447 where: short stacking energy: -231.298 Base-Backbone interact. energy: 5.541 local terms energy: -237.837671 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -68.028 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: 257 Temperature: 0.950000 Total energy: -761.387007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.387007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.387007 (E_RNA) where: Base-Base interactions energy: -534.451 where: short stacking energy: -193.814 Base-Backbone interact. energy: -2.197 local terms energy: -224.739584 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -716.470647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.470647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.470647 (E_RNA) where: Base-Base interactions energy: -489.480 where: short stacking energy: -235.541 Base-Backbone interact. energy: -0.643 local terms energy: -226.347288 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -66.540 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -691.796581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.796581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.796581 (E_RNA) where: Base-Base interactions energy: -472.879 where: short stacking energy: -216.745 Base-Backbone interact. energy: -2.168 local terms energy: -216.749472 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -61.965 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: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -656.906684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.906684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.906684 (E_RNA) where: Base-Base interactions energy: -452.520 where: short stacking energy: -204.650 Base-Backbone interact. energy: -2.216 local terms energy: -202.171649 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -49.208 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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -545.244060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.244060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.244060 (E_RNA) where: Base-Base interactions energy: -341.122 where: short stacking energy: -173.213 Base-Backbone interact. energy: 1.815 local terms energy: -205.937053 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -524.909353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.909353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.909353 (E_RNA) where: Base-Base interactions energy: -329.590 where: short stacking energy: -154.716 Base-Backbone interact. energy: -2.018 local terms energy: -193.302058 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -347.082704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.082704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.082704 (E_RNA) where: Base-Base interactions energy: -202.983 where: short stacking energy: -95.702 Base-Backbone interact. energy: 2.975 local terms energy: -147.075554 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -23.953 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -299.243235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.243235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.243235 (E_RNA) where: Base-Base interactions energy: -144.840 where: short stacking energy: -87.641 Base-Backbone interact. energy: 0.909 local terms energy: -155.311538 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -211.184027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.184027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.184027 (E_RNA) where: Base-Base interactions energy: -97.147 where: short stacking energy: -79.193 Base-Backbone interact. energy: 5.071 local terms energy: -119.108376 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: 2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -781.679849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.679849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.679849 (E_RNA) where: Base-Base interactions energy: -544.117 where: short stacking energy: -227.231 Base-Backbone interact. energy: 0.454 local terms energy: -238.017008 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -67.127 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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -755.849882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.849882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.849882 (E_RNA) where: Base-Base interactions energy: -544.344 where: short stacking energy: -192.761 Base-Backbone interact. energy: 3.179 local terms energy: -214.684941 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -45.188 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -724.227847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.227847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.227847 (E_RNA) where: Base-Base interactions energy: -483.677 where: short stacking energy: -230.366 Base-Backbone interact. energy: -0.344 local terms energy: -240.206612 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -67.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -698.535623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.535623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.535623 (E_RNA) where: Base-Base interactions energy: -466.071 where: short stacking energy: -209.574 Base-Backbone interact. energy: -0.812 local terms energy: -231.652887 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -65.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -672.168221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.168221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.168221 (E_RNA) where: Base-Base interactions energy: -451.128 where: short stacking energy: -210.372 Base-Backbone interact. energy: 1.341 local terms energy: -222.380789 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -52.918 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: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -561.739961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.739961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.739961 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.151 local terms energy: -193.421878 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -42.116 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: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -540.207053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.207053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.207053 (E_RNA) where: Base-Base interactions energy: -349.548 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.333 local terms energy: -190.326051 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -379.665553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.665553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.665553 (E_RNA) where: Base-Base interactions energy: -238.410 where: short stacking energy: -127.297 Base-Backbone interact. energy: 0.823 local terms energy: -142.078797 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -16.324 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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -272.042627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.042627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.042627 (E_RNA) where: Base-Base interactions energy: -124.545 where: short stacking energy: -69.845 Base-Backbone interact. energy: -0.607 local terms energy: -146.890791 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: 2.536 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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -256.827748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.827748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.827748 (E_RNA) where: Base-Base interactions energy: -120.838 where: short stacking energy: -75.562 Base-Backbone interact. energy: 1.377 local terms energy: -137.367101 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -781.689800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.689800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.689800 (E_RNA) where: Base-Base interactions energy: -550.995 where: short stacking energy: -227.440 Base-Backbone interact. energy: 5.067 local terms energy: -235.761743 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -69.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -732.567910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.567910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.567910 (E_RNA) where: Base-Base interactions energy: -485.512 where: short stacking energy: -234.884 Base-Backbone interact. energy: -1.455 local terms energy: -245.600439 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -69.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -746.251539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.251539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.251539 (E_RNA) where: Base-Base interactions energy: -534.802 where: short stacking energy: -205.294 Base-Backbone interact. energy: -0.610 local terms energy: -210.839992 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -50.392 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -668.051897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.051897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.051897 (E_RNA) where: Base-Base interactions energy: -451.950 where: short stacking energy: -183.915 Base-Backbone interact. energy: 1.013 local terms energy: -217.114487 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -676.279933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.279933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.279933 (E_RNA) where: Base-Base interactions energy: -457.384 where: short stacking energy: -196.996 Base-Backbone interact. energy: 1.023 local terms energy: -219.918600 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -38.745 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: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -559.016869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.016869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.016869 (E_RNA) where: Base-Base interactions energy: -365.214 where: short stacking energy: -176.478 Base-Backbone interact. energy: -0.406 local terms energy: -193.396052 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -44.384 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: 259 Temperature: 1.200000 Total energy: -505.562509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.562509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.562509 (E_RNA) where: Base-Base interactions energy: -323.576 where: short stacking energy: -141.219 Base-Backbone interact. energy: -1.703 local terms energy: -180.283876 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -30.233 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: 259 Temperature: 1.250000 Total energy: -363.401575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.401575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.401575 (E_RNA) where: Base-Base interactions energy: -204.206 where: short stacking energy: -108.152 Base-Backbone interact. energy: 0.840 local terms energy: -160.035492 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -330.686790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.686790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.686790 (E_RNA) where: Base-Base interactions energy: -178.636 where: short stacking energy: -96.335 Base-Backbone interact. energy: -0.614 local terms energy: -151.436960 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -244.508204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.508204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.508204 (E_RNA) where: Base-Base interactions energy: -108.593 where: short stacking energy: -56.474 Base-Backbone interact. energy: -0.874 local terms energy: -135.041741 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: 4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -763.480115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.480115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.480115 (E_RNA) where: Base-Base interactions energy: -528.115 where: short stacking energy: -233.231 Base-Backbone interact. energy: 4.771 local terms energy: -240.136745 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -69.601 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -724.987539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.987539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.987539 (E_RNA) where: Base-Base interactions energy: -480.836 where: short stacking energy: -226.949 Base-Backbone interact. energy: -3.143 local terms energy: -241.009102 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -67.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -742.500766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.500766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.500766 (E_RNA) where: Base-Base interactions energy: -521.797 where: short stacking energy: -196.991 Base-Backbone interact. energy: -0.399 local terms energy: -220.304747 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -53.726 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: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -646.904391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.904391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.904391 (E_RNA) where: Base-Base interactions energy: -445.488 where: short stacking energy: -167.032 Base-Backbone interact. energy: -1.310 local terms energy: -200.107004 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -657.749220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.749220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.749220 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -187.462 Base-Backbone interact. energy: -0.336 local terms energy: -220.184617 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -573.453210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.453210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.453210 (E_RNA) where: Base-Base interactions energy: -370.792 where: short stacking energy: -175.373 Base-Backbone interact. energy: -0.532 local terms energy: -202.128358 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -23.323 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: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -458.505037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.505037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.505037 (E_RNA) where: Base-Base interactions energy: -291.260 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.636 local terms energy: -166.609652 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -364.341803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.341803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.341803 (E_RNA) where: Base-Base interactions energy: -198.974 where: short stacking energy: -90.877 Base-Backbone interact. energy: -0.643 local terms energy: -164.725380 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -329.570254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.570254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.570254 (E_RNA) where: Base-Base interactions energy: -186.807 where: short stacking energy: -104.930 Base-Backbone interact. energy: 2.569 local terms energy: -145.331858 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -205.448123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.448123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.448123 (E_RNA) where: Base-Base interactions energy: -71.862 where: short stacking energy: -70.888 Base-Backbone interact. energy: 3.514 local terms energy: -137.099309 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -757.855197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.855197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.855197 (E_RNA) where: Base-Base interactions energy: -527.615 where: short stacking energy: -213.103 Base-Backbone interact. energy: 6.047 local terms energy: -236.288099 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -62.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -747.215261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.215261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.215261 (E_RNA) where: Base-Base interactions energy: -534.207 where: short stacking energy: -206.402 Base-Backbone interact. energy: -1.395 local terms energy: -211.612485 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -736.302064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.302064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.302064 (E_RNA) where: Base-Base interactions energy: -496.450 where: short stacking energy: -231.934 Base-Backbone interact. energy: -1.294 local terms energy: -238.558531 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -67.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -693.798938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.798938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.798938 (E_RNA) where: Base-Base interactions energy: -459.950 where: short stacking energy: -205.647 Base-Backbone interact. energy: -0.232 local terms energy: -233.617014 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -63.098 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -653.698435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.698435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.698435 (E_RNA) where: Base-Base interactions energy: -439.044 where: short stacking energy: -187.352 Base-Backbone interact. energy: -0.926 local terms energy: -213.727986 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -581.650323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.650323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650323 (E_RNA) where: Base-Base interactions energy: -373.809 where: short stacking energy: -182.499 Base-Backbone interact. energy: -0.278 local terms energy: -207.563580 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -502.879933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.879933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.879933 (E_RNA) where: Base-Base interactions energy: -318.116 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.210 local terms energy: -184.554011 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -407.968674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.968674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.968674 (E_RNA) where: Base-Base interactions energy: -247.860 where: short stacking energy: -118.732 Base-Backbone interact. energy: -0.226 local terms energy: -159.882509 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -22.400 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: 261 Temperature: 1.300000 Total energy: -340.916835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.916835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.916835 (E_RNA) where: Base-Base interactions energy: -189.506 where: short stacking energy: -96.142 Base-Backbone interact. energy: -0.232 local terms energy: -151.178870 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -200.082953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.082953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.082953 (E_RNA) where: Base-Base interactions energy: -68.405 where: short stacking energy: -61.856 Base-Backbone interact. energy: -0.938 local terms energy: -130.739704 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -769.554795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.554795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.554795 (E_RNA) where: Base-Base interactions energy: -526.832 where: short stacking energy: -226.534 Base-Backbone interact. energy: -1.295 local terms energy: -241.427974 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -68.208 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: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -745.365310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.365310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.365310 (E_RNA) where: Base-Base interactions energy: -536.885 where: short stacking energy: -203.511 Base-Backbone interact. energy: 0.447 local terms energy: -208.927012 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -714.773405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.773405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.773405 (E_RNA) where: Base-Base interactions energy: -494.351 where: short stacking energy: -219.808 Base-Backbone interact. energy: -0.847 local terms energy: -219.575361 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -64.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -699.600481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.600481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.600481 (E_RNA) where: Base-Base interactions energy: -460.783 where: short stacking energy: -213.749 Base-Backbone interact. energy: -1.672 local terms energy: -237.145764 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -669.173803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.173803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.173803 (E_RNA) where: Base-Base interactions energy: -455.733 where: short stacking energy: -187.063 Base-Backbone interact. energy: -0.030 local terms energy: -213.410713 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -49.252 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -567.077301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.077301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.077301 (E_RNA) where: Base-Base interactions energy: -361.420 where: short stacking energy: -182.674 Base-Backbone interact. energy: -2.650 local terms energy: -203.007351 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -525.936236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.936236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.936236 (E_RNA) where: Base-Base interactions energy: -325.158 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.181 local terms energy: -200.596542 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -348.498203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.498203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.498203 (E_RNA) where: Base-Base interactions energy: -197.325 where: short stacking energy: -88.772 Base-Backbone interact. energy: -0.524 local terms energy: -150.649759 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -325.953015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.953015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.953015 (E_RNA) where: Base-Base interactions energy: -174.311 where: short stacking energy: -89.156 Base-Backbone interact. energy: -2.075 local terms energy: -149.567025 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -194.932751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.932751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.932751 (E_RNA) where: Base-Base interactions energy: -71.144 where: short stacking energy: -59.108 Base-Backbone interact. energy: -0.985 local terms energy: -122.803901 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: 1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -769.577464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.577464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.577464 (E_RNA) where: Base-Base interactions energy: -537.374 where: short stacking energy: -217.892 Base-Backbone interact. energy: 0.187 local terms energy: -232.390185 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -66.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -766.076228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.076228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.076228 (E_RNA) where: Base-Base interactions energy: -551.716 where: short stacking energy: -204.667 Base-Backbone interact. energy: -3.051 local terms energy: -211.309538 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.855 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: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -682.407184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.407184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.407184 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -192.452 Base-Backbone interact. energy: -1.442 local terms energy: -240.977430 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -669.199735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.199735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.199735 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -187.239 Base-Backbone interact. energy: 0.234 local terms energy: -230.976995 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -49.875 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -656.890595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.890595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.890595 (E_RNA) where: Base-Base interactions energy: -457.261 where: short stacking energy: -191.358 Base-Backbone interact. energy: -2.993 local terms energy: -196.637257 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -535.082482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.082482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.082482 (E_RNA) where: Base-Base interactions energy: -334.892 where: short stacking energy: -166.087 Base-Backbone interact. energy: -1.825 local terms energy: -198.365931 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -523.411922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.411922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.411922 (E_RNA) where: Base-Base interactions energy: -337.536 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.598 local terms energy: -185.278481 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -42.288 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -355.887302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.887302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.887302 (E_RNA) where: Base-Base interactions energy: -203.754 where: short stacking energy: -107.469 Base-Backbone interact. energy: -1.308 local terms energy: -150.825444 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -272.295856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.295856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.295856 (E_RNA) where: Base-Base interactions energy: -139.528 where: short stacking energy: -101.698 Base-Backbone interact. energy: -1.359 local terms energy: -131.408864 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -206.668758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.668758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.668758 (E_RNA) where: Base-Base interactions energy: -75.130 where: short stacking energy: -52.987 Base-Backbone interact. energy: 0.591 local terms energy: -132.129416 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: 6.526 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: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -766.062560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.062560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.062560 (E_RNA) where: Base-Base interactions energy: -525.008 where: short stacking energy: -225.041 Base-Backbone interact. energy: 1.741 local terms energy: -242.795390 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -779.941909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.941909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.941909 (E_RNA) where: Base-Base interactions energy: -561.471 where: short stacking energy: -204.813 Base-Backbone interact. energy: -1.928 local terms energy: -216.543007 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -55.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -681.993439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.993439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.993439 (E_RNA) where: Base-Base interactions energy: -456.173 where: short stacking energy: -195.401 Base-Backbone interact. energy: -1.170 local terms energy: -224.650797 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -676.742933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.742933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.742933 (E_RNA) where: Base-Base interactions energy: -466.523 where: short stacking energy: -214.052 Base-Backbone interact. energy: -0.626 local terms energy: -209.594214 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -60.295 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -639.717156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.717156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.717156 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -174.283 Base-Backbone interact. energy: -1.144 local terms energy: -200.063656 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -552.888088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.888088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.888088 (E_RNA) where: Base-Base interactions energy: -348.472 where: short stacking energy: -166.661 Base-Backbone interact. energy: -1.057 local terms energy: -203.359520 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -48.195 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: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -530.480476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.480476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.480476 (E_RNA) where: Base-Base interactions energy: -334.824 where: short stacking energy: -169.852 Base-Backbone interact. energy: -1.240 local terms energy: -194.417178 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -374.638064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.638064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.638064 (E_RNA) where: Base-Base interactions energy: -232.746 where: short stacking energy: -112.387 Base-Backbone interact. energy: 1.384 local terms energy: -143.275498 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -18.556 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: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -213.149812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.149812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.149812 (E_RNA) where: Base-Base interactions energy: -73.601 where: short stacking energy: -63.223 Base-Backbone interact. energy: 2.237 local terms energy: -141.785235 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -200.444245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.444245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.444245 (E_RNA) where: Base-Base interactions energy: -63.168 where: short stacking energy: -53.016 Base-Backbone interact. energy: -1.175 local terms energy: -136.101172 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -772.248069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.248069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.248069 (E_RNA) where: Base-Base interactions energy: -534.970 where: short stacking energy: -221.588 Base-Backbone interact. energy: -0.428 local terms energy: -236.849706 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -57.707 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: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -758.159863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.159863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.159863 (E_RNA) where: Base-Base interactions energy: -517.820 where: short stacking energy: -191.198 Base-Backbone interact. energy: -0.132 local terms energy: -240.208190 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -52.213 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: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -696.505653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.505653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.505653 (E_RNA) where: Base-Base interactions energy: -474.629 where: short stacking energy: -204.569 Base-Backbone interact. energy: -1.975 local terms energy: -219.901817 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -654.600500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.600500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.600500 (E_RNA) where: Base-Base interactions energy: -454.597 where: short stacking energy: -195.525 Base-Backbone interact. energy: -0.634 local terms energy: -199.369819 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -47.019 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -657.988025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.988025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.988025 (E_RNA) where: Base-Base interactions energy: -457.732 where: short stacking energy: -189.988 Base-Backbone interact. energy: -1.011 local terms energy: -199.245136 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -564.845122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.845122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.845122 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -188.222 Base-Backbone interact. energy: -0.276 local terms energy: -192.276811 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -493.298521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.298521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.298521 (E_RNA) where: Base-Base interactions energy: -310.866 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.855 local terms energy: -181.577647 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -27.312 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: 265 Temperature: 1.250000 Total energy: -345.834154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.834154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.834154 (E_RNA) where: Base-Base interactions energy: -188.082 where: short stacking energy: -95.444 Base-Backbone interact. energy: -0.643 local terms energy: -157.109165 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -12.471 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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -220.916655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.916655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.916655 (E_RNA) where: Base-Base interactions energy: -80.964 where: short stacking energy: -58.123 Base-Backbone interact. energy: -0.277 local terms energy: -139.675845 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: 6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -216.632478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.632478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.632478 (E_RNA) where: Base-Base interactions energy: -92.288 where: short stacking energy: -71.652 Base-Backbone interact. energy: -0.411 local terms energy: -123.933389 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: 0.323 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: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -767.845958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.845958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.845958 (E_RNA) where: Base-Base interactions energy: -538.027 where: short stacking energy: -218.231 Base-Backbone interact. energy: -2.093 local terms energy: -227.725927 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -58.259 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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -756.190150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.190150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.190150 (E_RNA) where: Base-Base interactions energy: -528.402 where: short stacking energy: -201.311 Base-Backbone interact. energy: -1.189 local terms energy: -226.599566 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -50.545 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -700.671168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.671168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.671168 (E_RNA) where: Base-Base interactions energy: -468.733 where: short stacking energy: -212.809 Base-Backbone interact. energy: -2.225 local terms energy: -229.713974 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -61.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -674.582185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.582185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.582185 (E_RNA) where: Base-Base interactions energy: -461.468 where: short stacking energy: -196.134 Base-Backbone interact. energy: 1.717 local terms energy: -214.831333 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -51.544 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -646.764781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.764781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.764781 (E_RNA) where: Base-Base interactions energy: -442.749 where: short stacking energy: -194.274 Base-Backbone interact. energy: 0.719 local terms energy: -204.734311 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -54.163 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: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -573.312654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.312654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312654 (E_RNA) where: Base-Base interactions energy: -370.316 where: short stacking energy: -188.012 Base-Backbone interact. energy: -1.602 local terms energy: -201.395141 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -498.952969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.952969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.952969 (E_RNA) where: Base-Base interactions energy: -314.098 where: short stacking energy: -151.527 Base-Backbone interact. energy: -1.071 local terms energy: -183.784185 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -340.562311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.562311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.562311 (E_RNA) where: Base-Base interactions energy: -193.777 where: short stacking energy: -99.145 Base-Backbone interact. energy: 0.734 local terms energy: -147.519574 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -230.432978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.432978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.432978 (E_RNA) where: Base-Base interactions energy: -102.810 where: short stacking energy: -63.765 Base-Backbone interact. energy: 0.318 local terms energy: -127.940361 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: 1.576 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -192.334234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.334234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.334234 (E_RNA) where: Base-Base interactions energy: -62.645 where: short stacking energy: -47.447 Base-Backbone interact. energy: 3.368 local terms energy: -133.057765 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -762.116562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.116562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.116562 (E_RNA) where: Base-Base interactions energy: -530.307 where: short stacking energy: -212.821 Base-Backbone interact. energy: 0.059 local terms energy: -231.868843 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -56.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -754.406848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.406848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.406848 (E_RNA) where: Base-Base interactions energy: -527.592 where: short stacking energy: -193.207 Base-Backbone interact. energy: -0.238 local terms energy: -226.576951 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -690.042280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.042280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.042280 (E_RNA) where: Base-Base interactions energy: -450.153 where: short stacking energy: -210.913 Base-Backbone interact. energy: -1.198 local terms energy: -238.692207 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -68.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -653.201604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.201604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.201604 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -188.831 Base-Backbone interact. energy: -0.434 local terms energy: -213.323209 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -645.133296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.133296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.133296 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -176.176 Base-Backbone interact. energy: -1.600 local terms energy: -216.036870 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -587.178256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.178256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.178256 (E_RNA) where: Base-Base interactions energy: -369.769 where: short stacking energy: -191.487 Base-Backbone interact. energy: -1.872 local terms energy: -215.537208 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -55.369 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: 267 Temperature: 1.200000 Total energy: -531.561447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.561447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.561447 (E_RNA) where: Base-Base interactions energy: -325.759 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.814 local terms energy: -204.988398 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -247.384143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.384143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.384143 (E_RNA) where: Base-Base interactions energy: -116.361 where: short stacking energy: -79.396 Base-Backbone interact. energy: 0.271 local terms energy: -131.294242 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -291.126199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.126199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.126199 (E_RNA) where: Base-Base interactions energy: -146.343 where: short stacking energy: -96.090 Base-Backbone interact. energy: -1.685 local terms energy: -143.099094 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -203.535493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.535493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.535493 (E_RNA) where: Base-Base interactions energy: -69.679 where: short stacking energy: -67.139 Base-Backbone interact. energy: -0.920 local terms energy: -132.937008 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -22.795 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: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -771.253538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.253538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.253538 (E_RNA) where: Base-Base interactions energy: -537.829 where: short stacking energy: -218.328 Base-Backbone interact. energy: -0.814 local terms energy: -232.610899 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -64.190 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -776.178647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.178647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.178647 (E_RNA) where: Base-Base interactions energy: -564.394 where: short stacking energy: -217.065 Base-Backbone interact. energy: -1.279 local terms energy: -210.505456 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -716.087349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.087349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.087349 (E_RNA) where: Base-Base interactions energy: -485.834 where: short stacking energy: -211.999 Base-Backbone interact. energy: 0.251 local terms energy: -230.504514 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -672.701167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.701167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.701167 (E_RNA) where: Base-Base interactions energy: -460.597 where: short stacking energy: -201.711 Base-Backbone interact. energy: -1.076 local terms energy: -211.027562 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -54.343 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: 268 Temperature: 1.100000 Total energy: -636.535867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.535867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.535867 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -196.273 Base-Backbone interact. energy: -1.277 local terms energy: -206.503555 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -560.516115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.516115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.516115 (E_RNA) where: Base-Base interactions energy: -354.932 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.797 local terms energy: -204.786896 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -521.660487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.660487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.660487 (E_RNA) where: Base-Base interactions energy: -336.013 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.707 local terms energy: -184.939987 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -253.291940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.291940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.291940 (E_RNA) where: Base-Base interactions energy: -110.647 where: short stacking energy: -82.017 Base-Backbone interact. energy: -0.491 local terms energy: -142.153677 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -256.971982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.971982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.971982 (E_RNA) where: Base-Base interactions energy: -128.560 where: short stacking energy: -89.112 Base-Backbone interact. energy: -0.955 local terms energy: -127.456656 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -196.720960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.720960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.720960 (E_RNA) where: Base-Base interactions energy: -73.480 where: short stacking energy: -45.604 Base-Backbone interact. energy: 1.104 local terms energy: -124.344312 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: 3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -770.353639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.353639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.353639 (E_RNA) where: Base-Base interactions energy: -533.170 where: short stacking energy: -225.081 Base-Backbone interact. energy: 0.251 local terms energy: -237.435085 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -55.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -772.344796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.344796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.344796 (E_RNA) where: Base-Base interactions energy: -556.802 where: short stacking energy: -217.223 Base-Backbone interact. energy: 0.561 local terms energy: -216.102904 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -54.510 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: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -676.334469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.334469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.334469 (E_RNA) where: Base-Base interactions energy: -450.469 where: short stacking energy: -197.336 Base-Backbone interact. energy: -2.361 local terms energy: -223.503859 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -66.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -671.358381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.358381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.358381 (E_RNA) where: Base-Base interactions energy: -458.274 where: short stacking energy: -181.525 Base-Backbone interact. energy: -0.828 local terms energy: -212.256544 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -661.945157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.945157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.945157 (E_RNA) where: Base-Base interactions energy: -461.295 where: short stacking energy: -201.871 Base-Backbone interact. energy: -2.093 local terms energy: -198.556802 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -550.616119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.616119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.616119 (E_RNA) where: Base-Base interactions energy: -352.214 where: short stacking energy: -182.626 Base-Backbone interact. energy: -0.706 local terms energy: -197.696378 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -44.703 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: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -527.908567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.908567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.908567 (E_RNA) where: Base-Base interactions energy: -339.366 where: short stacking energy: -156.632 Base-Backbone interact. energy: -1.332 local terms energy: -187.210306 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -244.274879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.274879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.274879 (E_RNA) where: Base-Base interactions energy: -113.562 where: short stacking energy: -93.701 Base-Backbone interact. energy: -0.256 local terms energy: -130.457011 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -231.535221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.535221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.535221 (E_RNA) where: Base-Base interactions energy: -84.989 where: short stacking energy: -80.042 Base-Backbone interact. energy: 1.263 local terms energy: -147.809764 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -1.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -215.661322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.661322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.661322 (E_RNA) where: Base-Base interactions energy: -94.762 where: short stacking energy: -68.733 Base-Backbone interact. energy: 0.992 local terms energy: -121.890837 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -2.783 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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -751.087564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.087564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.087564 (E_RNA) where: Base-Base interactions energy: -525.370 where: short stacking energy: -214.860 Base-Backbone interact. energy: -0.468 local terms energy: -225.249595 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -53.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -761.988962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.988962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.988962 (E_RNA) where: Base-Base interactions energy: -552.418 where: short stacking energy: -203.772 Base-Backbone interact. energy: -2.536 local terms energy: -207.034636 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -49.018 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -693.645512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.645512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.645512 (E_RNA) where: Base-Base interactions energy: -466.345 where: short stacking energy: -194.509 Base-Backbone interact. energy: -0.377 local terms energy: -226.924354 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -58.679 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -663.968204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.968204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.968204 (E_RNA) where: Base-Base interactions energy: -442.617 where: short stacking energy: -196.164 Base-Backbone interact. energy: -0.688 local terms energy: -220.663273 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -52.353 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -664.922320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.922320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.922320 (E_RNA) where: Base-Base interactions energy: -444.897 where: short stacking energy: -180.626 Base-Backbone interact. energy: 0.846 local terms energy: -220.871273 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -46.218 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: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -550.247344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.247344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.247344 (E_RNA) where: Base-Base interactions energy: -361.606 where: short stacking energy: -179.803 Base-Backbone interact. energy: -0.861 local terms energy: -187.781163 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -518.395967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.395967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.395967 (E_RNA) where: Base-Base interactions energy: -337.074 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.413 local terms energy: -180.909274 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -24.601 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: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -296.641848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.641848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.641848 (E_RNA) where: Base-Base interactions energy: -134.007 where: short stacking energy: -110.397 Base-Backbone interact. energy: -2.208 local terms energy: -160.427266 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -216.128282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.128282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.128282 (E_RNA) where: Base-Base interactions energy: -76.061 where: short stacking energy: -48.010 Base-Backbone interact. energy: 0.190 local terms energy: -140.257048 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -4.892 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: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -214.074615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.074615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.074615 (E_RNA) where: Base-Base interactions energy: -95.039 where: short stacking energy: -80.978 Base-Backbone interact. energy: -0.645 local terms energy: -118.390053 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -2.546 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: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -750.343669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.343669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.343669 (E_RNA) where: Base-Base interactions energy: -514.983 where: short stacking energy: -203.917 Base-Backbone interact. energy: -0.817 local terms energy: -234.543290 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -58.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -773.204696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.204696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.204696 (E_RNA) where: Base-Base interactions energy: -547.121 where: short stacking energy: -215.521 Base-Backbone interact. energy: 0.579 local terms energy: -226.662845 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -695.963042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.963042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.963042 (E_RNA) where: Base-Base interactions energy: -456.431 where: short stacking energy: -200.139 Base-Backbone interact. energy: -0.693 local terms energy: -238.838973 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -676.118092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.118092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.118092 (E_RNA) where: Base-Base interactions energy: -456.478 where: short stacking energy: -194.749 Base-Backbone interact. energy: -1.344 local terms energy: -218.296609 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -616.033923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.033923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.033923 (E_RNA) where: Base-Base interactions energy: -425.000 where: short stacking energy: -175.216 Base-Backbone interact. energy: -1.401 local terms energy: -189.632525 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -44.171 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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -541.794975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.794975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.794975 (E_RNA) where: Base-Base interactions energy: -343.504 where: short stacking energy: -175.770 Base-Backbone interact. energy: -0.440 local terms energy: -197.851422 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -47.489 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -524.707514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.707514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.707514 (E_RNA) where: Base-Base interactions energy: -348.670 where: short stacking energy: -167.415 Base-Backbone interact. energy: -1.658 local terms energy: -174.379862 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -35.416 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: 271 Temperature: 1.250000 Total energy: -279.818311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.818311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.818311 (E_RNA) where: Base-Base interactions energy: -139.465 where: short stacking energy: -91.483 Base-Backbone interact. energy: -1.020 local terms energy: -139.333940 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -227.717917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.717917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.717917 (E_RNA) where: Base-Base interactions energy: -87.699 where: short stacking energy: -67.706 Base-Backbone interact. energy: -1.531 local terms energy: -138.488047 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: 2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -214.726725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.726725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.726725 (E_RNA) where: Base-Base interactions energy: -81.434 where: short stacking energy: -67.821 Base-Backbone interact. energy: -0.456 local terms energy: -132.836637 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -781.847033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.847033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.847033 (E_RNA) where: Base-Base interactions energy: -561.454 where: short stacking energy: -201.378 Base-Backbone interact. energy: -3.130 local terms energy: -217.263070 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -31.903 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: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -757.009754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.009754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.009754 (E_RNA) where: Base-Base interactions energy: -529.581 where: short stacking energy: -217.693 Base-Backbone interact. energy: -1.449 local terms energy: -225.980487 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -62.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -673.760606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.760606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.760606 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -194.907 Base-Backbone interact. energy: -0.528 local terms energy: -227.897795 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -667.496040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.496040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.496040 (E_RNA) where: Base-Base interactions energy: -454.287 where: short stacking energy: -203.471 Base-Backbone interact. energy: -1.138 local terms energy: -212.071011 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -58.272 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: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -632.616946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.616946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.616946 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -170.872 Base-Backbone interact. energy: -1.457 local terms energy: -208.739212 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -544.662031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.662031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.662031 (E_RNA) where: Base-Base interactions energy: -342.760 where: short stacking energy: -164.677 Base-Backbone interact. energy: -1.357 local terms energy: -200.545379 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -550.925533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.925533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.925533 (E_RNA) where: Base-Base interactions energy: -362.992 where: short stacking energy: -163.622 Base-Backbone interact. energy: 1.820 local terms energy: -189.753795 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -318.003311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.003311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.003311 (E_RNA) where: Base-Base interactions energy: -183.143 where: short stacking energy: -103.927 Base-Backbone interact. energy: -0.741 local terms energy: -134.118968 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -244.556969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.556969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.556969 (E_RNA) where: Base-Base interactions energy: -89.865 where: short stacking energy: -81.751 Base-Backbone interact. energy: -1.045 local terms energy: -153.647704 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -226.303021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.303021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.303021 (E_RNA) where: Base-Base interactions energy: -81.882 where: short stacking energy: -78.123 Base-Backbone interact. energy: 0.837 local terms energy: -145.257117 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -792.719740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.719740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.719740 (E_RNA) where: Base-Base interactions energy: -578.859 where: short stacking energy: -214.290 Base-Backbone interact. energy: -2.298 local terms energy: -211.562130 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -50.840 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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -762.423193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.423193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.423193 (E_RNA) where: Base-Base interactions energy: -526.164 where: short stacking energy: -225.782 Base-Backbone interact. energy: 0.149 local terms energy: -236.408119 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -58.014 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: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -680.783700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.783700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.783700 (E_RNA) where: Base-Base interactions energy: -438.569 where: short stacking energy: -206.388 Base-Backbone interact. energy: -2.769 local terms energy: -239.446229 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -60.604 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -706.442840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.442840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.442840 (E_RNA) where: Base-Base interactions energy: -482.842 where: short stacking energy: -220.201 Base-Backbone interact. energy: -1.445 local terms energy: -222.156104 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -66.241 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: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -622.534714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.534714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.534714 (E_RNA) where: Base-Base interactions energy: -439.504 where: short stacking energy: -176.255 Base-Backbone interact. energy: -1.174 local terms energy: -181.857145 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -534.188859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.188859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.188859 (E_RNA) where: Base-Base interactions energy: -342.271 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.598 local terms energy: -191.319237 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -505.614411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.614411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.614411 (E_RNA) where: Base-Base interactions energy: -335.679 where: short stacking energy: -160.384 Base-Backbone interact. energy: -2.471 local terms energy: -167.463782 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -31.920 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: 273 Temperature: 1.250000 Total energy: -251.797751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.797751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.797751 (E_RNA) where: Base-Base interactions energy: -102.310 where: short stacking energy: -86.042 Base-Backbone interact. energy: -0.221 local terms energy: -149.267434 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -209.417754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.417754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.417754 (E_RNA) where: Base-Base interactions energy: -71.623 where: short stacking energy: -65.698 Base-Backbone interact. energy: -1.228 local terms energy: -136.566996 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: 3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -213.364874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.364874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.364874 (E_RNA) where: Base-Base interactions energy: -92.836 where: short stacking energy: -82.348 Base-Backbone interact. energy: -0.967 local terms energy: -119.561810 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -778.722664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.722664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.722664 (E_RNA) where: Base-Base interactions energy: -550.553 where: short stacking energy: -206.494 Base-Backbone interact. energy: -2.124 local terms energy: -226.044903 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -45.329 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: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -755.939598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.939598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.939598 (E_RNA) where: Base-Base interactions energy: -524.729 where: short stacking energy: -219.508 Base-Backbone interact. energy: -1.472 local terms energy: -229.738370 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -62.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -702.365591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.365591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.365591 (E_RNA) where: Base-Base interactions energy: -473.608 where: short stacking energy: -213.167 Base-Backbone interact. energy: -0.233 local terms energy: -228.524262 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -33.383 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -674.057372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.057372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.057372 (E_RNA) where: Base-Base interactions energy: -446.562 where: short stacking energy: -202.799 Base-Backbone interact. energy: -1.654 local terms energy: -225.841389 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -623.027647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.027647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.027647 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -175.761 Base-Backbone interact. energy: -0.363 local terms energy: -208.188156 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -43.559 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: 274 Temperature: 1.150000 Total energy: -543.326713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.326713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.326713 (E_RNA) where: Base-Base interactions energy: -358.229 where: short stacking energy: -172.001 Base-Backbone interact. energy: 1.513 local terms energy: -186.610768 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -496.521220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.521220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.521220 (E_RNA) where: Base-Base interactions energy: -317.035 where: short stacking energy: -139.741 Base-Backbone interact. energy: -1.028 local terms energy: -178.458162 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -251.610918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.610918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.610918 (E_RNA) where: Base-Base interactions energy: -91.915 where: short stacking energy: -57.464 Base-Backbone interact. energy: -1.468 local terms energy: -158.227979 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: 7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -215.039079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.039079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.039079 (E_RNA) where: Base-Base interactions energy: -76.317 where: short stacking energy: -51.421 Base-Backbone interact. energy: 2.272 local terms energy: -140.994245 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: 4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -217.050721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.050721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.050721 (E_RNA) where: Base-Base interactions energy: -85.999 where: short stacking energy: -69.668 Base-Backbone interact. energy: -2.359 local terms energy: -128.692105 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -4.792 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: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -776.887079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.887079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.887079 (E_RNA) where: Base-Base interactions energy: -546.480 where: short stacking energy: -207.044 Base-Backbone interact. energy: -2.247 local terms energy: -228.160627 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -34.755 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -735.362867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.362867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.362867 (E_RNA) where: Base-Base interactions energy: -509.222 where: short stacking energy: -214.526 Base-Backbone interact. energy: -2.018 local terms energy: -224.122847 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -58.169 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: 275 Temperature: 1.000000 Total energy: -693.005071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.005071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.005071 (E_RNA) where: Base-Base interactions energy: -466.510 where: short stacking energy: -216.885 Base-Backbone interact. energy: -2.403 local terms energy: -224.092038 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -63.861 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -664.337960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.337960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.337960 (E_RNA) where: Base-Base interactions energy: -448.888 where: short stacking energy: -191.188 Base-Backbone interact. energy: -0.960 local terms energy: -214.489274 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -56.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -637.893677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.893677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.893677 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -187.731 Base-Backbone interact. energy: -2.208 local terms energy: -208.716741 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -535.013734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.013734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.013734 (E_RNA) where: Base-Base interactions energy: -339.004 where: short stacking energy: -162.205 Base-Backbone interact. energy: -1.203 local terms energy: -194.806533 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -506.875484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.875484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.875484 (E_RNA) where: Base-Base interactions energy: -319.395 where: short stacking energy: -151.933 Base-Backbone interact. energy: -1.742 local terms energy: -185.738700 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -247.197827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.197827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.197827 (E_RNA) where: Base-Base interactions energy: -97.676 where: short stacking energy: -67.545 Base-Backbone interact. energy: -1.222 local terms energy: -148.300183 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: 8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -221.031849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.031849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.031849 (E_RNA) where: Base-Base interactions energy: -84.754 where: short stacking energy: -78.681 Base-Backbone interact. energy: -0.894 local terms energy: -135.383530 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -217.566999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.566999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.566999 (E_RNA) where: Base-Base interactions energy: -73.975 where: short stacking energy: -66.469 Base-Backbone interact. energy: 0.856 local terms energy: -144.447390 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -785.789803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.789803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.789803 (E_RNA) where: Base-Base interactions energy: -556.297 where: short stacking energy: -212.450 Base-Backbone interact. energy: 0.283 local terms energy: -229.775183 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -726.512802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.512802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.512802 (E_RNA) where: Base-Base interactions energy: -513.438 where: short stacking energy: -205.285 Base-Backbone interact. energy: -0.831 local terms energy: -212.243246 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -703.639245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.639245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.639245 (E_RNA) where: Base-Base interactions energy: -462.704 where: short stacking energy: -201.639 Base-Backbone interact. energy: -0.776 local terms energy: -240.159085 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -671.643009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.643009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.643009 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -195.730 Base-Backbone interact. energy: -0.565 local terms energy: -227.633905 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -60.333 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: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -641.993419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.993419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.993419 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -178.832 Base-Backbone interact. energy: -0.228 local terms energy: -213.842869 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -539.583210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.583210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.583210 (E_RNA) where: Base-Base interactions energy: -330.863 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.751 local terms energy: -207.969101 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -500.531890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.531890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.531890 (E_RNA) where: Base-Base interactions energy: -306.577 where: short stacking energy: -154.372 Base-Backbone interact. energy: 0.676 local terms energy: -194.631053 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -286.826239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.826239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.826239 (E_RNA) where: Base-Base interactions energy: -141.352 where: short stacking energy: -103.965 Base-Backbone interact. energy: -0.837 local terms energy: -144.636542 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -211.376736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.376736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.376736 (E_RNA) where: Base-Base interactions energy: -81.286 where: short stacking energy: -66.264 Base-Backbone interact. energy: -0.974 local terms energy: -129.116412 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: 5.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -203.091351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.091351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.091351 (E_RNA) where: Base-Base interactions energy: -75.523 where: short stacking energy: -65.225 Base-Backbone interact. energy: -0.363 local terms energy: -127.205106 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -767.146263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.146263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.146263 (E_RNA) where: Base-Base interactions energy: -551.718 where: short stacking energy: -215.345 Base-Backbone interact. energy: 3.295 local terms energy: -218.722849 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -736.317916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.317916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.317916 (E_RNA) where: Base-Base interactions energy: -507.852 where: short stacking energy: -212.775 Base-Backbone interact. energy: -0.872 local terms energy: -227.593722 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -62.726 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: 277 Temperature: 1.000000 Total energy: -727.186234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.186234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.186234 (E_RNA) where: Base-Base interactions energy: -477.669 where: short stacking energy: -214.814 Base-Backbone interact. energy: 1.842 local terms energy: -251.359273 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -658.015651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.015651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.015651 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -196.064 Base-Backbone interact. energy: -1.665 local terms energy: -216.553880 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -51.453 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -629.164575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.164575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.164575 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -164.859 Base-Backbone interact. energy: -1.601 local terms energy: -216.079926 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -35.334 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: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -573.005414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005414 (E_RNA) where: Base-Base interactions energy: -345.519 where: short stacking energy: -179.366 Base-Backbone interact. energy: -1.147 local terms energy: -226.339365 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -535.888093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.888093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.888093 (E_RNA) where: Base-Base interactions energy: -334.095 where: short stacking energy: -143.883 Base-Backbone interact. energy: -1.204 local terms energy: -200.589294 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -39.232 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: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -292.665436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.665436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.665436 (E_RNA) where: Base-Base interactions energy: -154.301 where: short stacking energy: -93.949 Base-Backbone interact. energy: 1.709 local terms energy: -140.073012 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -236.655326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.655326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.655326 (E_RNA) where: Base-Base interactions energy: -109.132 where: short stacking energy: -70.804 Base-Backbone interact. energy: 2.933 local terms energy: -130.455746 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: 0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -210.234518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.234518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.234518 (E_RNA) where: Base-Base interactions energy: -85.935 where: short stacking energy: -86.435 Base-Backbone interact. energy: 1.412 local terms energy: -125.711321 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -754.425939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.425939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.425939 (E_RNA) where: Base-Base interactions energy: -530.878 where: short stacking energy: -192.525 Base-Backbone interact. energy: -2.049 local terms energy: -221.498648 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -733.094815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.094815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.094815 (E_RNA) where: Base-Base interactions energy: -505.401 where: short stacking energy: -202.159 Base-Backbone interact. energy: -1.025 local terms energy: -226.668671 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -727.580847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.580847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.580847 (E_RNA) where: Base-Base interactions energy: -481.942 where: short stacking energy: -226.415 Base-Backbone interact. energy: 1.862 local terms energy: -247.500344 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -73.613 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: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -647.060610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.060610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.060610 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -189.121 Base-Backbone interact. energy: -0.669 local terms energy: -218.018172 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -616.033327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.033327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.033327 (E_RNA) where: Base-Base interactions energy: -390.447 where: short stacking energy: -183.496 Base-Backbone interact. energy: -0.905 local terms energy: -224.681579 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -54.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -589.382553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.382553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.382553 (E_RNA) where: Base-Base interactions energy: -384.997 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.358 local terms energy: -204.027965 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -539.982411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.982411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.982411 (E_RNA) where: Base-Base interactions energy: -339.448 where: short stacking energy: -168.254 Base-Backbone interact. energy: -1.095 local terms energy: -199.438988 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -291.869331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.869331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.869331 (E_RNA) where: Base-Base interactions energy: -125.440 where: short stacking energy: -71.437 Base-Backbone interact. energy: -1.040 local terms energy: -165.389697 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: 2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -227.964571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.964571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.964571 (E_RNA) where: Base-Base interactions energy: -101.231 where: short stacking energy: -74.419 Base-Backbone interact. energy: -0.300 local terms energy: -126.433088 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -8.340 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: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -199.227899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.227899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.227899 (E_RNA) where: Base-Base interactions energy: -79.921 where: short stacking energy: -55.151 Base-Backbone interact. energy: -1.348 local terms energy: -117.959046 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -768.190260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.190260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.190260 (E_RNA) where: Base-Base interactions energy: -552.148 where: short stacking energy: -206.623 Base-Backbone interact. energy: -4.108 local terms energy: -211.935131 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -24.721 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: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -745.117798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.117798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.117798 (E_RNA) where: Base-Base interactions energy: -513.963 where: short stacking energy: -209.334 Base-Backbone interact. energy: -0.828 local terms energy: -230.327153 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -714.850332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.850332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.850332 (E_RNA) where: Base-Base interactions energy: -472.318 where: short stacking energy: -208.760 Base-Backbone interact. energy: -0.705 local terms energy: -241.826668 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -68.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -641.606282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.606282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.606282 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -197.562 Base-Backbone interact. energy: -1.317 local terms energy: -222.379749 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -55.236 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -618.622987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.622987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.622987 (E_RNA) where: Base-Base interactions energy: -396.247 where: short stacking energy: -199.803 Base-Backbone interact. energy: -0.393 local terms energy: -221.982516 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -58.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -611.946036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.946036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.946036 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -174.314 Base-Backbone interact. energy: -0.358 local terms energy: -210.253936 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -56.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -515.434341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.434341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.434341 (E_RNA) where: Base-Base interactions energy: -316.735 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.190 local terms energy: -198.508670 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -259.499093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.499093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.499093 (E_RNA) where: Base-Base interactions energy: -106.914 where: short stacking energy: -87.212 Base-Backbone interact. energy: -0.809 local terms energy: -151.775779 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -7.162 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: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -280.497499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.497499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.497499 (E_RNA) where: Base-Base interactions energy: -142.018 where: short stacking energy: -84.045 Base-Backbone interact. energy: 1.669 local terms energy: -140.148644 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -11.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -210.855983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.855983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.855983 (E_RNA) where: Base-Base interactions energy: -90.492 where: short stacking energy: -70.844 Base-Backbone interact. energy: -0.557 local terms energy: -119.807392 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: 5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -782.600161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.600161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.600161 (E_RNA) where: Base-Base interactions energy: -547.401 where: short stacking energy: -211.487 Base-Backbone interact. energy: -2.069 local terms energy: -233.129683 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -52.384 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -742.048273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.048273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.048273 (E_RNA) where: Base-Base interactions energy: -500.245 where: short stacking energy: -208.512 Base-Backbone interact. energy: -1.575 local terms energy: -240.228512 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -64.911 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -729.601210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.601210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.601210 (E_RNA) where: Base-Base interactions energy: -483.755 where: short stacking energy: -218.588 Base-Backbone interact. energy: -1.428 local terms energy: -244.418195 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -66.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -640.813911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.813911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.813911 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -199.609 Base-Backbone interact. energy: 0.239 local terms energy: -204.123193 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -604.847209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.847209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.847209 (E_RNA) where: Base-Base interactions energy: -403.239 where: short stacking energy: -179.227 Base-Backbone interact. energy: -1.163 local terms energy: -200.445491 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -44.701 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -590.702543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.702543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702543 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -190.514 Base-Backbone interact. energy: -0.333 local terms energy: -215.367253 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -51.831 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -519.959693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.959693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.959693 (E_RNA) where: Base-Base interactions energy: -334.018 where: short stacking energy: -152.332 Base-Backbone interact. energy: -1.456 local terms energy: -184.486075 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -234.169830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.169830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.169830 (E_RNA) where: Base-Base interactions energy: -95.783 where: short stacking energy: -82.757 Base-Backbone interact. energy: -0.763 local terms energy: -137.624497 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -2.536 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: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -228.299835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.299835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.299835 (E_RNA) where: Base-Base interactions energy: -100.264 where: short stacking energy: -86.309 Base-Backbone interact. energy: -1.502 local terms energy: -126.533758 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: 0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -288.632048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.632048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.632048 (E_RNA) where: Base-Base interactions energy: -142.737 where: short stacking energy: -92.151 Base-Backbone interact. energy: 0.609 local terms energy: -146.503894 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -781.764456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.764456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.764456 (E_RNA) where: Base-Base interactions energy: -564.432 where: short stacking energy: -206.798 Base-Backbone interact. energy: -2.348 local terms energy: -214.985159 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -53.248 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -738.927207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.927207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.927207 (E_RNA) where: Base-Base interactions energy: -484.469 where: short stacking energy: -221.703 Base-Backbone interact. energy: -0.110 local terms energy: -254.348321 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -73.301 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: 281 Temperature: 1.000000 Total energy: -745.437231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.437231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.437231 (E_RNA) where: Base-Base interactions energy: -511.472 where: short stacking energy: -209.202 Base-Backbone interact. energy: -0.975 local terms energy: -232.989898 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -60.652 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -636.240223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.240223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.240223 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -191.090 Base-Backbone interact. energy: -1.769 local terms energy: -210.254631 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -42.078 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -623.390314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.390314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.390314 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -183.721 Base-Backbone interact. energy: -2.303 local terms energy: -200.556980 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -599.464729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.464729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.464729 (E_RNA) where: Base-Base interactions energy: -390.229 where: short stacking energy: -187.061 Base-Backbone interact. energy: -0.163 local terms energy: -209.072174 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -56.175 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: 281 Temperature: 1.200000 Total energy: -489.426054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.426054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.426054 (E_RNA) where: Base-Base interactions energy: -333.764 where: short stacking energy: -152.866 Base-Backbone interact. energy: 0.600 local terms energy: -156.262169 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -273.145836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.145836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.145836 (E_RNA) where: Base-Base interactions energy: -116.728 where: short stacking energy: -72.225 Base-Backbone interact. energy: -1.392 local terms energy: -155.026209 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -225.697388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.697388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.697388 (E_RNA) where: Base-Base interactions energy: -80.010 where: short stacking energy: -72.813 Base-Backbone interact. energy: -0.671 local terms energy: -145.015539 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -302.327284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.327284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.327284 (E_RNA) where: Base-Base interactions energy: -162.953 where: short stacking energy: -81.496 Base-Backbone interact. energy: 1.822 local terms energy: -141.196105 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -14.354 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: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -788.697962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.697962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.697962 (E_RNA) where: Base-Base interactions energy: -565.970 where: short stacking energy: -210.810 Base-Backbone interact. energy: 4.015 local terms energy: -226.742537 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -737.454861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.454861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.454861 (E_RNA) where: Base-Base interactions energy: -492.366 where: short stacking energy: -235.488 Base-Backbone interact. energy: -0.901 local terms energy: -244.187995 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -72.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -724.593873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.593873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.593873 (E_RNA) where: Base-Base interactions energy: -494.905 where: short stacking energy: -209.884 Base-Backbone interact. energy: -0.475 local terms energy: -229.214135 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -27.908 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -632.405970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.405970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.405970 (E_RNA) where: Base-Base interactions energy: -429.345 where: short stacking energy: -181.159 Base-Backbone interact. energy: -1.592 local terms energy: -201.468854 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -608.002399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.002399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.002399 (E_RNA) where: Base-Base interactions energy: -404.102 where: short stacking energy: -179.371 Base-Backbone interact. energy: -1.053 local terms energy: -202.847488 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -554.098932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.098932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.098932 (E_RNA) where: Base-Base interactions energy: -356.377 where: short stacking energy: -157.455 Base-Backbone interact. energy: -2.480 local terms energy: -195.241948 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -40.942 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: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -519.690766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.690766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.690766 (E_RNA) where: Base-Base interactions energy: -323.393 where: short stacking energy: -151.691 Base-Backbone interact. energy: -1.259 local terms energy: -195.039527 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -31.047 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: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -252.059200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.059200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.059200 (E_RNA) where: Base-Base interactions energy: -115.703 where: short stacking energy: -56.762 Base-Backbone interact. energy: 1.716 local terms energy: -138.071705 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -225.586347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.586347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.586347 (E_RNA) where: Base-Base interactions energy: -93.715 where: short stacking energy: -49.212 Base-Backbone interact. energy: 1.285 local terms energy: -133.156690 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -211.694349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.694349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.694349 (E_RNA) where: Base-Base interactions energy: -73.736 where: short stacking energy: -65.515 Base-Backbone interact. energy: -2.032 local terms energy: -135.926242 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -784.830491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.830491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.830491 (E_RNA) where: Base-Base interactions energy: -548.614 where: short stacking energy: -206.977 Base-Backbone interact. energy: -1.484 local terms energy: -234.732618 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -50.132 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -730.997310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.997310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.997310 (E_RNA) where: Base-Base interactions energy: -475.091 where: short stacking energy: -229.705 Base-Backbone interact. energy: -0.148 local terms energy: -255.758925 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -67.529 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: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -721.516494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.516494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.516494 (E_RNA) where: Base-Base interactions energy: -501.015 where: short stacking energy: -194.393 Base-Backbone interact. energy: -1.611 local terms energy: -218.889959 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -59.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -636.754528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.754528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.754528 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -185.286 Base-Backbone interact. energy: -1.872 local terms energy: -196.944555 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -617.859187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.859187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.859187 (E_RNA) where: Base-Base interactions energy: -410.834 where: short stacking energy: -192.931 Base-Backbone interact. energy: -2.785 local terms energy: -204.239534 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -27.472 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: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -558.691546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.691546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.691546 (E_RNA) where: Base-Base interactions energy: -352.792 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.497 local terms energy: -205.402605 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -46.314 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: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -513.893004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.893004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.893004 (E_RNA) where: Base-Base interactions energy: -326.695 where: short stacking energy: -144.085 Base-Backbone interact. energy: -0.983 local terms energy: -186.214618 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -30.904 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: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -261.655256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.655256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.655256 (E_RNA) where: Base-Base interactions energy: -127.026 where: short stacking energy: -92.159 Base-Backbone interact. energy: -0.593 local terms energy: -134.036000 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -221.080368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.080368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.080368 (E_RNA) where: Base-Base interactions energy: -79.591 where: short stacking energy: -57.607 Base-Backbone interact. energy: -0.746 local terms energy: -140.743389 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: 5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -186.443262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.443262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.443262 (E_RNA) where: Base-Base interactions energy: -59.940 where: short stacking energy: -43.258 Base-Backbone interact. energy: -0.296 local terms energy: -126.207940 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: 10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -778.278851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.278851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.278851 (E_RNA) where: Base-Base interactions energy: -543.272 where: short stacking energy: -196.356 Base-Backbone interact. energy: -2.074 local terms energy: -232.933075 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -51.919 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: 284 Temperature: 0.950000 Total energy: -734.626306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.626306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.626306 (E_RNA) where: Base-Base interactions energy: -489.871 where: short stacking energy: -228.490 Base-Backbone interact. energy: -0.242 local terms energy: -244.513714 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -72.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -688.767078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.767078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.767078 (E_RNA) where: Base-Base interactions energy: -475.630 where: short stacking energy: -190.093 Base-Backbone interact. energy: -1.234 local terms energy: -211.903718 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -636.924327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.924327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.924327 (E_RNA) where: Base-Base interactions energy: -432.518 where: short stacking energy: -172.463 Base-Backbone interact. energy: -2.398 local terms energy: -202.008907 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -617.210484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.210484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.210484 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -188.770 Base-Backbone interact. energy: 0.472 local terms energy: -203.123393 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -555.167575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.167575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.167575 (E_RNA) where: Base-Base interactions energy: -371.375 where: short stacking energy: -176.426 Base-Backbone interact. energy: -1.470 local terms energy: -182.322656 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -37.695 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: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -517.509840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.509840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.509840 (E_RNA) where: Base-Base interactions energy: -334.354 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.891 local terms energy: -182.264616 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -36.433 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: 284 Temperature: 1.250000 Total energy: -256.163738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.163738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.163738 (E_RNA) where: Base-Base interactions energy: -101.968 where: short stacking energy: -97.958 Base-Backbone interact. energy: -0.509 local terms energy: -153.686103 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -213.350025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.350025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.350025 (E_RNA) where: Base-Base interactions energy: -81.694 where: short stacking energy: -64.725 Base-Backbone interact. energy: 2.955 local terms energy: -134.610526 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: 0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -215.253224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.253224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.253224 (E_RNA) where: Base-Base interactions energy: -80.783 where: short stacking energy: -53.483 Base-Backbone interact. energy: -2.189 local terms energy: -132.281095 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: 4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -776.806868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.806868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.806868 (E_RNA) where: Base-Base interactions energy: -561.075 where: short stacking energy: -216.606 Base-Backbone interact. energy: -0.795 local terms energy: -214.936819 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -736.757382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.757382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.757382 (E_RNA) where: Base-Base interactions energy: -495.091 where: short stacking energy: -228.047 Base-Backbone interact. energy: -2.467 local terms energy: -239.198849 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -69.105 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: 285 Temperature: 1.000000 Total energy: -725.783397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.783397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.783397 (E_RNA) where: Base-Base interactions energy: -494.573 where: short stacking energy: -204.291 Base-Backbone interact. energy: -0.188 local terms energy: -231.021719 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -60.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -661.538251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.538251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.538251 (E_RNA) where: Base-Base interactions energy: -437.437 where: short stacking energy: -207.674 Base-Backbone interact. energy: 2.594 local terms energy: -226.695644 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -629.439859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.439859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.439859 (E_RNA) where: Base-Base interactions energy: -418.633 where: short stacking energy: -190.148 Base-Backbone interact. energy: -1.261 local terms energy: -209.545286 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -543.247091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.247091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.247091 (E_RNA) where: Base-Base interactions energy: -345.801 where: short stacking energy: -154.956 Base-Backbone interact. energy: 1.706 local terms energy: -199.152432 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -42.444 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: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -487.979917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.979917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.979917 (E_RNA) where: Base-Base interactions energy: -311.045 where: short stacking energy: -148.603 Base-Backbone interact. energy: -0.860 local terms energy: -176.074798 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -23.923 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -230.445956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.445956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.445956 (E_RNA) where: Base-Base interactions energy: -80.454 where: short stacking energy: -75.228 Base-Backbone interact. energy: -0.269 local terms energy: -149.723715 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -227.398180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.398180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.398180 (E_RNA) where: Base-Base interactions energy: -76.164 where: short stacking energy: -66.075 Base-Backbone interact. energy: 1.176 local terms energy: -152.409733 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -200.228795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.228795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.228795 (E_RNA) where: Base-Base interactions energy: -65.663 where: short stacking energy: -58.234 Base-Backbone interact. energy: -1.813 local terms energy: -132.752558 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: 0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -754.081113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.081113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.081113 (E_RNA) where: Base-Base interactions energy: -497.029 where: short stacking energy: -229.107 Base-Backbone interact. energy: -1.867 local terms energy: -255.185671 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -70.790 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: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -761.608185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.608185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.608185 (E_RNA) where: Base-Base interactions energy: -542.883 where: short stacking energy: -207.661 Base-Backbone interact. energy: -2.944 local terms energy: -215.780989 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -705.021318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.021318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.021318 (E_RNA) where: Base-Base interactions energy: -478.507 where: short stacking energy: -203.820 Base-Backbone interact. energy: 1.288 local terms energy: -227.802773 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -61.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -633.921899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.921899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.921899 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -178.549 Base-Backbone interact. energy: -2.402 local terms energy: -203.658909 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -44.545 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: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -626.869271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.869271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.869271 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -199.974 Base-Backbone interact. energy: -0.070 local terms energy: -203.122420 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -49.273 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: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -582.120583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.120583 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -181.104 Base-Backbone interact. energy: -0.741 local terms energy: -205.256610 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -547.588180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.588180 (E_RNA) where: Base-Base interactions energy: -343.267 where: short stacking energy: -166.810 Base-Backbone interact. energy: -1.444 local terms energy: -202.877544 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -224.960891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.960891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.960891 (E_RNA) where: Base-Base interactions energy: -85.033 where: short stacking energy: -67.051 Base-Backbone interact. energy: -0.877 local terms energy: -139.050608 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -218.442368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.442368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.442368 (E_RNA) where: Base-Base interactions energy: -101.828 where: short stacking energy: -80.295 Base-Backbone interact. energy: -0.524 local terms energy: -116.091044 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: 4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -201.745259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.745259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.745259 (E_RNA) where: Base-Base interactions energy: -72.297 where: short stacking energy: -58.639 Base-Backbone interact. energy: 1.947 local terms energy: -131.396102 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: 3.771 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: 287 Temperature: 0.900000 Total energy: -757.697641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.697641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.697641 (E_RNA) where: Base-Base interactions energy: -498.167 where: short stacking energy: -233.580 Base-Backbone interact. energy: -0.735 local terms energy: -258.796231 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -68.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -766.127249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.127249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.127249 (E_RNA) where: Base-Base interactions energy: -535.755 where: short stacking energy: -203.116 Base-Backbone interact. energy: -0.910 local terms energy: -229.461987 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -720.685294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.685294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.685294 (E_RNA) where: Base-Base interactions energy: -497.574 where: short stacking energy: -207.393 Base-Backbone interact. energy: -0.494 local terms energy: -222.618078 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -681.779198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.779198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.779198 (E_RNA) where: Base-Base interactions energy: -452.284 where: short stacking energy: -209.985 Base-Backbone interact. energy: -0.506 local terms energy: -228.988669 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -62.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -642.726632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.726632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.726632 (E_RNA) where: Base-Base interactions energy: -438.119 where: short stacking energy: -202.035 Base-Backbone interact. energy: -1.394 local terms energy: -203.214216 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -584.719239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.719239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.719239 (E_RNA) where: Base-Base interactions energy: -379.552 where: short stacking energy: -179.775 Base-Backbone interact. energy: -0.582 local terms energy: -204.585021 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -50.726 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -512.014164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.014164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.014164 (E_RNA) where: Base-Base interactions energy: -329.598 where: short stacking energy: -161.696 Base-Backbone interact. energy: -1.105 local terms energy: -181.310770 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -237.208890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.208890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.208890 (E_RNA) where: Base-Base interactions energy: -104.421 where: short stacking energy: -94.237 Base-Backbone interact. energy: -1.059 local terms energy: -131.729476 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: 0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -211.897124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.897124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.897124 (E_RNA) where: Base-Base interactions energy: -97.832 where: short stacking energy: -85.551 Base-Backbone interact. energy: -0.348 local terms energy: -113.716722 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -239.330766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.330766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.330766 (E_RNA) where: Base-Base interactions energy: -103.433 where: short stacking energy: -51.581 Base-Backbone interact. energy: -1.827 local terms energy: -134.070525 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -782.718664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.718664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.718664 (E_RNA) where: Base-Base interactions energy: -555.490 where: short stacking energy: -208.456 Base-Backbone interact. energy: -2.945 local terms energy: -224.283254 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -48.035 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -741.976723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.976723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.976723 (E_RNA) where: Base-Base interactions energy: -491.791 where: short stacking energy: -224.959 Base-Backbone interact. energy: -0.515 local terms energy: -249.670691 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -66.789 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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -716.363144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.363144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.363144 (E_RNA) where: Base-Base interactions energy: -487.009 where: short stacking energy: -202.176 Base-Backbone interact. energy: 2.427 local terms energy: -231.780878 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -638.774905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.774905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.774905 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -200.797 Base-Backbone interact. energy: -0.868 local terms energy: -218.433340 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -54.828 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -635.031037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.031037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.031037 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -195.197 Base-Backbone interact. energy: -0.647 local terms energy: -194.439474 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -22.752 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: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -566.034236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.034236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.034236 (E_RNA) where: Base-Base interactions energy: -365.220 where: short stacking energy: -177.446 Base-Backbone interact. energy: -1.956 local terms energy: -198.858730 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -51.709 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: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -532.199314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.199314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.199314 (E_RNA) where: Base-Base interactions energy: -358.735 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.534 local terms energy: -172.930132 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -255.367105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.367105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.367105 (E_RNA) where: Base-Base interactions energy: -103.973 where: short stacking energy: -90.747 Base-Backbone interact. energy: 0.632 local terms energy: -152.025555 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -219.401661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.401661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.401661 (E_RNA) where: Base-Base interactions energy: -91.592 where: short stacking energy: -89.119 Base-Backbone interact. energy: -0.681 local terms energy: -127.128682 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -195.516242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.516242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.516242 (E_RNA) where: Base-Base interactions energy: -81.262 where: short stacking energy: -70.864 Base-Backbone interact. energy: 0.434 local terms energy: -114.688307 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -793.733891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.733891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.733891 (E_RNA) where: Base-Base interactions energy: -564.713 where: short stacking energy: -202.110 Base-Backbone interact. energy: 0.551 local terms energy: -229.571759 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -47.283 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -746.024378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.024378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.024378 (E_RNA) where: Base-Base interactions energy: -507.984 where: short stacking energy: -210.721 Base-Backbone interact. energy: -2.182 local terms energy: -235.858216 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -702.772853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.772853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.772853 (E_RNA) where: Base-Base interactions energy: -471.012 where: short stacking energy: -214.353 Base-Backbone interact. energy: -0.302 local terms energy: -231.459119 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -633.292869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.292869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.292869 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -183.889 Base-Backbone interact. energy: -1.095 local terms energy: -206.570150 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -659.353820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.353820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.353820 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -199.725 Base-Backbone interact. energy: -1.022 local terms energy: -214.462290 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -53.371 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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -564.605222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.605222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.605222 (E_RNA) where: Base-Base interactions energy: -361.629 where: short stacking energy: -173.661 Base-Backbone interact. energy: 0.128 local terms energy: -203.104145 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -557.809553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.809553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.809553 (E_RNA) where: Base-Base interactions energy: -358.408 where: short stacking energy: -184.424 Base-Backbone interact. energy: 0.792 local terms energy: -200.193957 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -48.226 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -255.494387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.494387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.494387 (E_RNA) where: Base-Base interactions energy: -102.893 where: short stacking energy: -87.387 Base-Backbone interact. energy: -1.010 local terms energy: -151.591507 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -6.361 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: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -254.535643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.535643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.535643 (E_RNA) where: Base-Base interactions energy: -110.586 where: short stacking energy: -65.573 Base-Backbone interact. energy: -0.953 local terms energy: -142.997166 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: 4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -200.181402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.181402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.181402 (E_RNA) where: Base-Base interactions energy: -76.442 where: short stacking energy: -75.354 Base-Backbone interact. energy: -1.059 local terms energy: -122.680486 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: 4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -770.366968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.366968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.366968 (E_RNA) where: Base-Base interactions energy: -543.352 where: short stacking energy: -186.587 Base-Backbone interact. energy: -1.278 local terms energy: -225.736875 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -743.004058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.004058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.004058 (E_RNA) where: Base-Base interactions energy: -521.886 where: short stacking energy: -205.323 Base-Backbone interact. energy: -0.512 local terms energy: -220.606332 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -59.300 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: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -650.385513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.385513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.385513 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -210.413 Base-Backbone interact. energy: -0.694 local terms energy: -202.827076 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -696.906659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.906659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.906659 (E_RNA) where: Base-Base interactions energy: -465.379 where: short stacking energy: -222.470 Base-Backbone interact. energy: -1.937 local terms energy: -229.590480 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -64.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -625.458401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.458401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.458401 (E_RNA) where: Base-Base interactions energy: -416.260 where: short stacking energy: -180.668 Base-Backbone interact. energy: -1.983 local terms energy: -207.215442 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -46.442 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: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -543.298115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.298115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.298115 (E_RNA) where: Base-Base interactions energy: -358.683 where: short stacking energy: -154.544 Base-Backbone interact. energy: 1.812 local terms energy: -186.427004 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -38.162 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: 290 Temperature: 1.200000 Total energy: -497.637718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.637718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.637718 (E_RNA) where: Base-Base interactions energy: -311.747 where: short stacking energy: -141.868 Base-Backbone interact. energy: -0.403 local terms energy: -185.487233 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -237.489827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.489827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.489827 (E_RNA) where: Base-Base interactions energy: -104.682 where: short stacking energy: -85.729 Base-Backbone interact. energy: -1.657 local terms energy: -131.150959 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -7.860 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: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -232.608769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.608769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.608769 (E_RNA) where: Base-Base interactions energy: -108.581 where: short stacking energy: -67.205 Base-Backbone interact. energy: -2.351 local terms energy: -121.676194 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: 11.238 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: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -219.065161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.065161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.065161 (E_RNA) where: Base-Base interactions energy: -70.501 where: short stacking energy: -70.149 Base-Backbone interact. energy: 0.233 local terms energy: -148.797455 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -778.176802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.176802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.176802 (E_RNA) where: Base-Base interactions energy: -559.030 where: short stacking energy: -211.570 Base-Backbone interact. energy: 0.382 local terms energy: -219.528647 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -756.303983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.303983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.303983 (E_RNA) where: Base-Base interactions energy: -525.998 where: short stacking energy: -217.143 Base-Backbone interact. energy: -1.390 local terms energy: -228.916157 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -64.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -687.308081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.308081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.308081 (E_RNA) where: Base-Base interactions energy: -457.561 where: short stacking energy: -222.463 Base-Backbone interact. energy: 0.558 local terms energy: -230.304527 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -59.636 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: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -668.305481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.305481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.305481 (E_RNA) where: Base-Base interactions energy: -450.864 where: short stacking energy: -206.184 Base-Backbone interact. energy: -0.395 local terms energy: -217.047051 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -62.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -644.115964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.115964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.115964 (E_RNA) where: Base-Base interactions energy: -428.593 where: short stacking energy: -192.998 Base-Backbone interact. energy: -0.759 local terms energy: -214.763488 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -55.563 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: 291 Temperature: 1.150000 Total energy: -530.410042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.410042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.410042 (E_RNA) where: Base-Base interactions energy: -338.683 where: short stacking energy: -176.830 Base-Backbone interact. energy: 3.204 local terms energy: -194.931263 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -53.674 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: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -545.345109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.345109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.345109 (E_RNA) where: Base-Base interactions energy: -346.095 where: short stacking energy: -153.495 Base-Backbone interact. energy: -1.817 local terms energy: -197.433731 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -262.211886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.211886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.211886 (E_RNA) where: Base-Base interactions energy: -108.115 where: short stacking energy: -97.996 Base-Backbone interact. energy: 1.754 local terms energy: -155.851391 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -220.098252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.098252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.098252 (E_RNA) where: Base-Base interactions energy: -87.061 where: short stacking energy: -66.877 Base-Backbone interact. energy: 4.021 local terms energy: -137.058899 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -207.029195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.029195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.029195 (E_RNA) where: Base-Base interactions energy: -78.341 where: short stacking energy: -68.915 Base-Backbone interact. energy: -1.031 local terms energy: -127.657211 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -766.495567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.495567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.495567 (E_RNA) where: Base-Base interactions energy: -543.529 where: short stacking energy: -214.526 Base-Backbone interact. energy: -1.582 local terms energy: -221.385264 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -48.357 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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -745.683827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.683827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.683827 (E_RNA) where: Base-Base interactions energy: -522.834 where: short stacking energy: -207.494 Base-Backbone interact. energy: -0.884 local terms energy: -221.965828 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -707.675212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.675212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.675212 (E_RNA) where: Base-Base interactions energy: -473.702 where: short stacking energy: -231.430 Base-Backbone interact. energy: -0.330 local terms energy: -233.642744 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -66.728 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -658.624979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.624979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.624979 (E_RNA) where: Base-Base interactions energy: -438.790 where: short stacking energy: -216.982 Base-Backbone interact. energy: -0.625 local terms energy: -219.210656 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -29.236 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: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -640.525835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.525835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.525835 (E_RNA) where: Base-Base interactions energy: -431.332 where: short stacking energy: -199.477 Base-Backbone interact. energy: 2.695 local terms energy: -211.888879 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -57.129 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: 292 Temperature: 1.150000 Total energy: -532.284856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.284856 (E_RNA) where: Base-Base interactions energy: -330.948 where: short stacking energy: -162.483 Base-Backbone interact. energy: -1.292 local terms energy: -200.044887 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -512.574230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.574230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.574230 (E_RNA) where: Base-Base interactions energy: -326.727 where: short stacking energy: -157.503 Base-Backbone interact. energy: 0.591 local terms energy: -186.437764 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -36.906 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: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -244.632683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.632683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.632683 (E_RNA) where: Base-Base interactions energy: -105.755 where: short stacking energy: -72.187 Base-Backbone interact. energy: -1.115 local terms energy: -137.761974 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -3.803 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: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -236.521864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.521864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.521864 (E_RNA) where: Base-Base interactions energy: -91.501 where: short stacking energy: -77.411 Base-Backbone interact. energy: 0.910 local terms energy: -145.930535 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -5.170 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: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -215.432529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.432529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.432529 (E_RNA) where: Base-Base interactions energy: -80.982 where: short stacking energy: -74.002 Base-Backbone interact. energy: -0.927 local terms energy: -133.523458 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -17.214 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: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -759.508216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.508216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.508216 (E_RNA) where: Base-Base interactions energy: -542.795 where: short stacking energy: -215.649 Base-Backbone interact. energy: 0.960 local terms energy: -217.673011 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -51.525 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: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -709.651356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.651356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.651356 (E_RNA) where: Base-Base interactions energy: -474.461 where: short stacking energy: -230.000 Base-Backbone interact. energy: -0.117 local terms energy: -235.073179 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -61.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -717.645750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.645750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.645750 (E_RNA) where: Base-Base interactions energy: -491.763 where: short stacking energy: -204.391 Base-Backbone interact. energy: 0.569 local terms energy: -226.451463 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -669.826217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.826217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.826217 (E_RNA) where: Base-Base interactions energy: -445.659 where: short stacking energy: -208.462 Base-Backbone interact. energy: 0.238 local terms energy: -224.404891 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -38.140 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: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -629.283439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.283439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.283439 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.907 local terms energy: -211.440756 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -528.060841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.060841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.060841 (E_RNA) where: Base-Base interactions energy: -333.497 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.940 local terms energy: -193.623742 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -509.677963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.677963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.677963 (E_RNA) where: Base-Base interactions energy: -324.843 where: short stacking energy: -161.458 Base-Backbone interact. energy: -1.588 local terms energy: -183.246443 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -264.271076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.271076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.271076 (E_RNA) where: Base-Base interactions energy: -126.421 where: short stacking energy: -92.794 Base-Backbone interact. energy: -1.176 local terms energy: -136.674706 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -5.001 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: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -235.888867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.888867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.888867 (E_RNA) where: Base-Base interactions energy: -116.422 where: short stacking energy: -78.082 Base-Backbone interact. energy: 1.627 local terms energy: -121.093682 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: 4.949 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: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -203.805685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.805685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.805685 (E_RNA) where: Base-Base interactions energy: -72.341 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.708 local terms energy: -130.755823 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: 3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -774.127850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.127850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.127850 (E_RNA) where: Base-Base interactions energy: -535.698 where: short stacking energy: -213.580 Base-Backbone interact. energy: -1.432 local terms energy: -236.998078 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -53.018 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: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -731.516828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.516828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.516828 (E_RNA) where: Base-Base interactions energy: -493.189 where: short stacking energy: -233.907 Base-Backbone interact. energy: -1.195 local terms energy: -237.133241 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -72.248 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: 294 Temperature: 1.000000 Total energy: -677.962959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.962959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.962959 (E_RNA) where: Base-Base interactions energy: -468.747 where: short stacking energy: -182.537 Base-Backbone interact. energy: -1.177 local terms energy: -208.039376 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -49.046 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: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -686.924271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.924271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.924271 (E_RNA) where: Base-Base interactions energy: -481.093 where: short stacking energy: -201.740 Base-Backbone interact. energy: -1.360 local terms energy: -204.470871 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -24.671 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: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -643.254219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.254219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.254219 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -171.796 Base-Backbone interact. energy: -2.695 local terms energy: -210.057834 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -558.172996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.172996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.172996 (E_RNA) where: Base-Base interactions energy: -367.048 where: short stacking energy: -174.874 Base-Backbone interact. energy: -1.389 local terms energy: -189.736258 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -26.652 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: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -514.693338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.693338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.693338 (E_RNA) where: Base-Base interactions energy: -326.897 where: short stacking energy: -156.471 Base-Backbone interact. energy: -1.438 local terms energy: -186.358578 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -288.123201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.123201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.123201 (E_RNA) where: Base-Base interactions energy: -131.784 where: short stacking energy: -84.945 Base-Backbone interact. energy: 0.989 local terms energy: -157.327961 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -225.254825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.254825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.254825 (E_RNA) where: Base-Base interactions energy: -79.517 where: short stacking energy: -68.387 Base-Backbone interact. energy: 0.985 local terms energy: -146.723252 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -211.656550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.656550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.656550 (E_RNA) where: Base-Base interactions energy: -78.242 where: short stacking energy: -46.987 Base-Backbone interact. energy: -0.474 local terms energy: -132.939946 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: 1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -767.615051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.615051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.615051 (E_RNA) where: Base-Base interactions energy: -533.800 where: short stacking energy: -212.214 Base-Backbone interact. energy: -2.771 local terms energy: -231.044163 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -36.555 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: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -725.679736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.679736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.679736 (E_RNA) where: Base-Base interactions energy: -480.893 where: short stacking energy: -217.598 Base-Backbone interact. energy: -1.363 local terms energy: -243.423253 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -36.348 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -689.033192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.033192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.033192 (E_RNA) where: Base-Base interactions energy: -472.542 where: short stacking energy: -214.257 Base-Backbone interact. energy: -0.520 local terms energy: -215.971005 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -58.462 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: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -682.597854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.597854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.597854 (E_RNA) where: Base-Base interactions energy: -461.638 where: short stacking energy: -195.751 Base-Backbone interact. energy: -0.978 local terms energy: -219.981774 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -627.099523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.099523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.099523 (E_RNA) where: Base-Base interactions energy: -437.114 where: short stacking energy: -175.444 Base-Backbone interact. energy: 2.650 local terms energy: -192.635758 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -520.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.290098 (E_RNA) where: Base-Base interactions energy: -337.146 where: short stacking energy: -159.902 Base-Backbone interact. energy: -1.149 local terms energy: -181.995410 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -503.984590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.984590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.984590 (E_RNA) where: Base-Base interactions energy: -324.828 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.815 local terms energy: -178.342007 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -21.018 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: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -284.957779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.957779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.957779 (E_RNA) where: Base-Base interactions energy: -138.837 where: short stacking energy: -98.390 Base-Backbone interact. energy: -0.749 local terms energy: -145.371137 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -11.609 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -237.058960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.058960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.058960 (E_RNA) where: Base-Base interactions energy: -109.157 where: short stacking energy: -80.832 Base-Backbone interact. energy: -0.419 local terms energy: -127.482636 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -5.259 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: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -208.079736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.079736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.079736 (E_RNA) where: Base-Base interactions energy: -77.489 where: short stacking energy: -57.972 Base-Backbone interact. energy: -0.964 local terms energy: -129.626702 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: 6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -785.025780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.025780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.025780 (E_RNA) where: Base-Base interactions energy: -551.960 where: short stacking energy: -214.403 Base-Backbone interact. energy: -2.804 local terms energy: -230.261044 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -53.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -719.937394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.937394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.937394 (E_RNA) where: Base-Base interactions energy: -478.385 where: short stacking energy: -211.413 Base-Backbone interact. energy: -0.280 local terms energy: -241.271863 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -731.528391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.528391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.528391 (E_RNA) where: Base-Base interactions energy: -506.062 where: short stacking energy: -215.977 Base-Backbone interact. energy: -1.054 local terms energy: -224.411739 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -65.839 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -664.624755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.624755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.624755 (E_RNA) where: Base-Base interactions energy: -444.245 where: short stacking energy: -175.808 Base-Backbone interact. energy: -0.419 local terms energy: -219.960167 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -47.188 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: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -608.329156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.329156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.329156 (E_RNA) where: Base-Base interactions energy: -398.545 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.808 local terms energy: -208.975838 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -548.010352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.010352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.010352 (E_RNA) where: Base-Base interactions energy: -350.562 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.707 local terms energy: -196.741282 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -35.924 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -518.675474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.675474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.675474 (E_RNA) where: Base-Base interactions energy: -338.120 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.823 local terms energy: -179.732284 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -289.864711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.864711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.864711 (E_RNA) where: Base-Base interactions energy: -150.541 where: short stacking energy: -93.699 Base-Backbone interact. energy: 3.152 local terms energy: -142.475050 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -237.169981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.169981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.169981 (E_RNA) where: Base-Base interactions energy: -109.443 where: short stacking energy: -95.406 Base-Backbone interact. energy: 0.190 local terms energy: -127.916506 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -193.328798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.328798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.328798 (E_RNA) where: Base-Base interactions energy: -86.654 where: short stacking energy: -66.089 Base-Backbone interact. energy: 3.375 local terms energy: -110.049988 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: 1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -789.124045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.124045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.124045 (E_RNA) where: Base-Base interactions energy: -557.241 where: short stacking energy: -221.209 Base-Backbone interact. energy: 2.854 local terms energy: -234.737046 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -727.876872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.876872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.876872 (E_RNA) where: Base-Base interactions energy: -497.960 where: short stacking energy: -220.283 Base-Backbone interact. energy: -1.317 local terms energy: -228.600043 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -62.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -715.326495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.326495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.326495 (E_RNA) where: Base-Base interactions energy: -487.866 where: short stacking energy: -216.567 Base-Backbone interact. energy: -0.491 local terms energy: -226.968986 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -60.325 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -655.555693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.555693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.555693 (E_RNA) where: Base-Base interactions energy: -448.442 where: short stacking energy: -196.831 Base-Backbone interact. energy: -0.482 local terms energy: -206.631435 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -628.989248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.989248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.989248 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -193.001 Base-Backbone interact. energy: -1.227 local terms energy: -207.942555 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -544.550283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.550283 (E_RNA) where: Base-Base interactions energy: -336.197 where: short stacking energy: -156.879 Base-Backbone interact. energy: -1.235 local terms energy: -207.118199 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -511.152475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.152475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.152475 (E_RNA) where: Base-Base interactions energy: -313.970 where: short stacking energy: -155.723 Base-Backbone interact. energy: 2.234 local terms energy: -199.415934 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -37.213 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: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -312.858523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.858523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.858523 (E_RNA) where: Base-Base interactions energy: -160.419 where: short stacking energy: -89.395 Base-Backbone interact. energy: 0.295 local terms energy: -152.733816 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -11.380 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: 297 Temperature: 1.300000 Total energy: -224.868394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.868394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.868394 (E_RNA) where: Base-Base interactions energy: -85.307 where: short stacking energy: -42.205 Base-Backbone interact. energy: 0.187 local terms energy: -139.748764 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: 6.802 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -212.666222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.666222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.666222 (E_RNA) where: Base-Base interactions energy: -83.187 where: short stacking energy: -71.923 Base-Backbone interact. energy: -0.369 local terms energy: -129.109995 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -777.897712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.897712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.897712 (E_RNA) where: Base-Base interactions energy: -539.475 where: short stacking energy: -208.166 Base-Backbone interact. energy: -1.340 local terms energy: -237.082415 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -31.813 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: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -726.265880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.265880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.265880 (E_RNA) where: Base-Base interactions energy: -501.088 where: short stacking energy: -209.154 Base-Backbone interact. energy: -0.578 local terms energy: -224.599626 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -60.653 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: 298 Temperature: 1.000000 Total energy: -747.611298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.611298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.611298 (E_RNA) where: Base-Base interactions energy: -506.623 where: short stacking energy: -233.294 Base-Backbone interact. energy: -0.195 local terms energy: -240.792872 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -70.278 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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -687.961529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.961529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.961529 (E_RNA) where: Base-Base interactions energy: -462.448 where: short stacking energy: -200.752 Base-Backbone interact. energy: -0.631 local terms energy: -224.882356 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -58.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -629.029594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.029594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.029594 (E_RNA) where: Base-Base interactions energy: -405.411 where: short stacking energy: -196.309 Base-Backbone interact. energy: 0.436 local terms energy: -224.054425 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -51.243 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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -522.545765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.545765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.545765 (E_RNA) where: Base-Base interactions energy: -329.283 where: short stacking energy: -149.983 Base-Backbone interact. energy: 0.525 local terms energy: -193.787514 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -32.369 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: 298 Temperature: 1.200000 Total energy: -513.026110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.026110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.026110 (E_RNA) where: Base-Base interactions energy: -335.213 where: short stacking energy: -161.830 Base-Backbone interact. energy: 0.510 local terms energy: -178.323210 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -315.945574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.945574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.945574 (E_RNA) where: Base-Base interactions energy: -174.606 where: short stacking energy: -98.687 Base-Backbone interact. energy: 1.328 local terms energy: -142.667950 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -221.240833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.240833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.240833 (E_RNA) where: Base-Base interactions energy: -98.806 where: short stacking energy: -74.309 Base-Backbone interact. energy: 0.216 local terms energy: -122.650608 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -204.928262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.928262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.928262 (E_RNA) where: Base-Base interactions energy: -84.495 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.189 local terms energy: -120.244331 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -783.715861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.715861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.715861 (E_RNA) where: Base-Base interactions energy: -553.238 where: short stacking energy: -211.432 Base-Backbone interact. energy: -1.844 local terms energy: -228.633949 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -46.848 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: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -742.952498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.952498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.952498 (E_RNA) where: Base-Base interactions energy: -492.959 where: short stacking energy: -227.387 Base-Backbone interact. energy: -0.494 local terms energy: -249.499488 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -72.843 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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -725.977470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.977470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.977470 (E_RNA) where: Base-Base interactions energy: -485.419 where: short stacking energy: -226.342 Base-Backbone interact. energy: -1.083 local terms energy: -239.475355 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -65.856 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: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -670.354601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.354601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.354601 (E_RNA) where: Base-Base interactions energy: -448.486 where: short stacking energy: -198.816 Base-Backbone interact. energy: -2.121 local terms energy: -219.747776 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -56.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -637.315251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.315251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.315251 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -175.012 Base-Backbone interact. energy: -0.465 local terms energy: -213.583324 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -44.532 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: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -516.634306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.634306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634306 (E_RNA) where: Base-Base interactions energy: -325.034 where: short stacking energy: -151.734 Base-Backbone interact. energy: 0.850 local terms energy: -192.449506 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -518.454659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.454659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.454659 (E_RNA) where: Base-Base interactions energy: -322.401 where: short stacking energy: -149.763 Base-Backbone interact. energy: 0.490 local terms energy: -196.543550 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -389.987920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.987920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.987920 (E_RNA) where: Base-Base interactions energy: -222.138 where: short stacking energy: -131.326 Base-Backbone interact. energy: -0.364 local terms energy: -167.485861 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -220.465965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.465965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.465965 (E_RNA) where: Base-Base interactions energy: -108.401 where: short stacking energy: -93.307 Base-Backbone interact. energy: 2.802 local terms energy: -114.866284 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -5.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -192.460787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.460787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.460787 (E_RNA) where: Base-Base interactions energy: -66.626 where: short stacking energy: -62.234 Base-Backbone interact. energy: -1.046 local terms energy: -124.789203 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -792.233086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.233086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.233086 (E_RNA) where: Base-Base interactions energy: -556.662 where: short stacking energy: -214.009 Base-Backbone interact. energy: -3.467 local terms energy: -232.104012 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -54.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -703.447325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.447325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.447325 (E_RNA) where: Base-Base interactions energy: -490.864 where: short stacking energy: -206.913 Base-Backbone interact. energy: 0.074 local terms energy: -212.657702 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -662.528930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.528930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.528930 (E_RNA) where: Base-Base interactions energy: -443.808 where: short stacking energy: -208.229 Base-Backbone interact. energy: -1.008 local terms energy: -217.712357 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -55.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -717.901349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.901349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.901349 (E_RNA) where: Base-Base interactions energy: -496.481 where: short stacking energy: -214.271 Base-Backbone interact. energy: -0.883 local terms energy: -220.537171 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -62.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -622.595752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.595752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.595752 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -183.049 Base-Backbone interact. energy: -1.647 local terms energy: -190.588018 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -40.592 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -528.246949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.246949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.246949 (E_RNA) where: Base-Base interactions energy: -337.483 where: short stacking energy: -160.579 Base-Backbone interact. energy: 1.623 local terms energy: -192.387025 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -527.994257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.994257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.994257 (E_RNA) where: Base-Base interactions energy: -339.758 where: short stacking energy: -164.925 Base-Backbone interact. energy: -3.550 local terms energy: -184.686590 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -29.812 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: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -365.046870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.046870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.046870 (E_RNA) where: Base-Base interactions energy: -194.185 where: short stacking energy: -111.080 Base-Backbone interact. energy: -0.479 local terms energy: -170.383593 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -14.174 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: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -216.687055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.687055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.687055 (E_RNA) where: Base-Base interactions energy: -70.658 where: short stacking energy: -70.658 Base-Backbone interact. energy: 2.106 local terms energy: -148.134271 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -203.740257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.740257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.740257 (E_RNA) where: Base-Base interactions energy: -72.910 where: short stacking energy: -65.101 Base-Backbone interact. energy: -1.866 local terms energy: -128.964314 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -792.078206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.078206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.078206 (E_RNA) where: Base-Base interactions energy: -566.004 where: short stacking energy: -216.065 Base-Backbone interact. energy: -2.320 local terms energy: -223.754718 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -717.316223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.316223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.316223 (E_RNA) where: Base-Base interactions energy: -488.366 where: short stacking energy: -189.646 Base-Backbone interact. energy: -1.913 local terms energy: -227.038038 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -678.807542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.807542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.807542 (E_RNA) where: Base-Base interactions energy: -453.143 where: short stacking energy: -207.413 Base-Backbone interact. energy: -1.362 local terms energy: -224.302460 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -57.138 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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -690.356457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.356457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.356457 (E_RNA) where: Base-Base interactions energy: -467.236 where: short stacking energy: -211.921 Base-Backbone interact. energy: 0.080 local terms energy: -223.200306 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -63.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -594.974418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.974418 (E_RNA) where: Base-Base interactions energy: -389.483 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.851 local terms energy: -204.639935 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -40.287 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -561.159509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.159509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.159509 (E_RNA) where: Base-Base interactions energy: -354.569 where: short stacking energy: -168.085 Base-Backbone interact. energy: -1.084 local terms energy: -205.506485 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -549.529015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.529015 (E_RNA) where: Base-Base interactions energy: -365.970 where: short stacking energy: -175.718 Base-Backbone interact. energy: 0.375 local terms energy: -183.934103 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -344.974918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.974918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.974918 (E_RNA) where: Base-Base interactions energy: -190.627 where: short stacking energy: -108.180 Base-Backbone interact. energy: -0.621 local terms energy: -153.726540 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -281.607144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.607144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.607144 (E_RNA) where: Base-Base interactions energy: -147.260 where: short stacking energy: -93.332 Base-Backbone interact. energy: 0.098 local terms energy: -134.444866 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -203.036368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.036368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.036368 (E_RNA) where: Base-Base interactions energy: -81.022 where: short stacking energy: -69.113 Base-Backbone interact. energy: -0.507 local terms energy: -121.507609 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -787.706303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.706303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.706303 (E_RNA) where: Base-Base interactions energy: -571.897 where: short stacking energy: -218.070 Base-Backbone interact. energy: -1.603 local terms energy: -214.205764 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -741.948706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.948706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.948706 (E_RNA) where: Base-Base interactions energy: -532.690 where: short stacking energy: -194.924 Base-Backbone interact. energy: -0.185 local terms energy: -209.073645 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -53.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -708.896074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.896074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.896074 (E_RNA) where: Base-Base interactions energy: -485.786 where: short stacking energy: -217.821 Base-Backbone interact. energy: -0.371 local terms energy: -222.739261 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -666.135255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.135255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.135255 (E_RNA) where: Base-Base interactions energy: -434.759 where: short stacking energy: -215.804 Base-Backbone interact. energy: -2.151 local terms energy: -229.224891 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -54.970 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: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -594.560056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.560056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.560056 (E_RNA) where: Base-Base interactions energy: -372.877 where: short stacking energy: -163.923 Base-Backbone interact. energy: 0.463 local terms energy: -222.145694 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -45.287 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -539.004345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.004345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.004345 (E_RNA) where: Base-Base interactions energy: -355.348 where: short stacking energy: -182.309 Base-Backbone interact. energy: -1.178 local terms energy: -182.478279 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -35.664 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: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -533.957814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.957814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.957814 (E_RNA) where: Base-Base interactions energy: -341.292 where: short stacking energy: -173.161 Base-Backbone interact. energy: 0.068 local terms energy: -192.733628 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -39.105 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: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -354.434493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.434493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.434493 (E_RNA) where: Base-Base interactions energy: -188.780 where: short stacking energy: -106.165 Base-Backbone interact. energy: -0.974 local terms energy: -164.680649 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -210.668171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.668171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.668171 (E_RNA) where: Base-Base interactions energy: -98.532 where: short stacking energy: -61.357 Base-Backbone interact. energy: -1.058 local terms energy: -111.077554 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -204.546272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.546272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.546272 (E_RNA) where: Base-Base interactions energy: -70.703 where: short stacking energy: -61.147 Base-Backbone interact. energy: -1.418 local terms energy: -132.425481 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -1.996 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: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -782.430983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.430983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.430983 (E_RNA) where: Base-Base interactions energy: -554.745 where: short stacking energy: -200.905 Base-Backbone interact. energy: -0.760 local terms energy: -226.925308 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -757.819938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.819938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.819938 (E_RNA) where: Base-Base interactions energy: -527.712 where: short stacking energy: -217.621 Base-Backbone interact. energy: -0.106 local terms energy: -230.001705 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -63.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -727.239404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.239404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.239404 (E_RNA) where: Base-Base interactions energy: -498.334 where: short stacking energy: -222.574 Base-Backbone interact. energy: -1.049 local terms energy: -227.856452 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -61.782 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: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -654.446908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.446908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.446908 (E_RNA) where: Base-Base interactions energy: -449.191 where: short stacking energy: -190.909 Base-Backbone interact. energy: -1.111 local terms energy: -204.145545 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -46.753 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -625.449478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.449478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.449478 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -182.198 Base-Backbone interact. energy: -0.977 local terms energy: -206.044467 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -533.506335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.506335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.506335 (E_RNA) where: Base-Base interactions energy: -350.970 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.538 local terms energy: -181.998287 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -571.639561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.639561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.639561 (E_RNA) where: Base-Base interactions energy: -362.357 where: short stacking energy: -191.509 Base-Backbone interact. energy: 0.902 local terms energy: -210.184873 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -339.516140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.516140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.516140 (E_RNA) where: Base-Base interactions energy: -186.710 where: short stacking energy: -104.832 Base-Backbone interact. energy: -0.732 local terms energy: -152.074617 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -216.449771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.449771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.449771 (E_RNA) where: Base-Base interactions energy: -84.014 where: short stacking energy: -73.115 Base-Backbone interact. energy: 0.345 local terms energy: -132.780874 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -217.568637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.568637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.568637 (E_RNA) where: Base-Base interactions energy: -89.960 where: short stacking energy: -75.476 Base-Backbone interact. energy: -2.036 local terms energy: -125.573287 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: 2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -779.371360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.371360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.371360 (E_RNA) where: Base-Base interactions energy: -558.651 where: short stacking energy: -197.811 Base-Backbone interact. energy: -3.309 local terms energy: -217.411379 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -754.665071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.665071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.665071 (E_RNA) where: Base-Base interactions energy: -506.916 where: short stacking energy: -212.014 Base-Backbone interact. energy: -0.030 local terms energy: -247.718751 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -716.430230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.430230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.430230 (E_RNA) where: Base-Base interactions energy: -483.220 where: short stacking energy: -228.717 Base-Backbone interact. energy: -0.329 local terms energy: -232.881187 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -70.423 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: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -636.898004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.898004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.898004 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -190.999 Base-Backbone interact. energy: 0.696 local terms energy: -200.684620 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -43.447 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: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -607.106003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.106003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.106003 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.735 local terms energy: -207.629274 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -500.558265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.558265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.558265 (E_RNA) where: Base-Base interactions energy: -302.383 where: short stacking energy: -142.555 Base-Backbone interact. energy: 0.750 local terms energy: -198.925339 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -31.339 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: 304 Temperature: 1.200000 Total energy: -535.387376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.387376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.387376 (E_RNA) where: Base-Base interactions energy: -336.812 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.121 local terms energy: -198.454679 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -339.471272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.471272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.471272 (E_RNA) where: Base-Base interactions energy: -195.825 where: short stacking energy: -99.676 Base-Backbone interact. energy: 2.984 local terms energy: -146.630259 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -202.372338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.372338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.372338 (E_RNA) where: Base-Base interactions energy: -95.329 where: short stacking energy: -61.077 Base-Backbone interact. energy: -0.090 local terms energy: -106.954039 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: 7.289 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: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -192.806061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.806061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.806061 (E_RNA) where: Base-Base interactions energy: -68.279 where: short stacking energy: -55.011 Base-Backbone interact. energy: -0.920 local terms energy: -123.607115 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: 5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -776.618746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.618746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.618746 (E_RNA) where: Base-Base interactions energy: -566.546 where: short stacking energy: -194.894 Base-Backbone interact. energy: -0.776 local terms energy: -209.296852 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -740.480252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.480252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.480252 (E_RNA) where: Base-Base interactions energy: -491.683 where: short stacking energy: -220.618 Base-Backbone interact. energy: -1.096 local terms energy: -247.701504 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -66.738 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -728.262632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.262632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.262632 (E_RNA) where: Base-Base interactions energy: -502.181 where: short stacking energy: -197.210 Base-Backbone interact. energy: -0.476 local terms energy: -225.606004 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -59.595 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: 305 Temperature: 1.050000 Total energy: -630.186530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.186530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.186530 (E_RNA) where: Base-Base interactions energy: -426.699 where: short stacking energy: -178.330 Base-Backbone interact. energy: -1.733 local terms energy: -201.754674 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -636.539941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.539941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.539941 (E_RNA) where: Base-Base interactions energy: -421.227 where: short stacking energy: -179.182 Base-Backbone interact. energy: 0.031 local terms energy: -215.343598 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -550.600041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600041 (E_RNA) where: Base-Base interactions energy: -349.423 where: short stacking energy: -172.096 Base-Backbone interact. energy: -1.047 local terms energy: -200.130025 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -30.890 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: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -550.131129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.131129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131129 (E_RNA) where: Base-Base interactions energy: -364.856 where: short stacking energy: -166.747 Base-Backbone interact. energy: -1.700 local terms energy: -183.574739 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -262.219928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.219928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.219928 (E_RNA) where: Base-Base interactions energy: -114.275 where: short stacking energy: -78.368 Base-Backbone interact. energy: -0.930 local terms energy: -147.014595 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -2.302 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: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -384.852032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.852032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.852032 (E_RNA) where: Base-Base interactions energy: -219.909 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.610 local terms energy: -164.333436 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -196.966723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.966723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.966723 (E_RNA) where: Base-Base interactions energy: -66.093 where: short stacking energy: -60.741 Base-Backbone interact. energy: -0.170 local terms energy: -130.703701 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -772.902134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.902134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.902134 (E_RNA) where: Base-Base interactions energy: -550.161 where: short stacking energy: -185.613 Base-Backbone interact. energy: -2.346 local terms energy: -220.395292 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -43.393 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: 306 Temperature: 0.950000 Total energy: -738.956610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.956610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.956610 (E_RNA) where: Base-Base interactions energy: -503.563 where: short stacking energy: -225.914 Base-Backbone interact. energy: -0.638 local terms energy: -234.756457 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -59.789 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -732.267269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.267269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.267269 (E_RNA) where: Base-Base interactions energy: -484.444 where: short stacking energy: -191.037 Base-Backbone interact. energy: -0.157 local terms energy: -247.666435 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -61.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -625.192095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.192095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.192095 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -180.773 Base-Backbone interact. energy: -1.256 local terms energy: -199.676034 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -44.004 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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -620.605894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.605894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.605894 (E_RNA) where: Base-Base interactions energy: -401.976 where: short stacking energy: -188.891 Base-Backbone interact. energy: 1.261 local terms energy: -219.891578 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -546.104455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.104455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.104455 (E_RNA) where: Base-Base interactions energy: -354.472 where: short stacking energy: -174.176 Base-Backbone interact. energy: 0.539 local terms energy: -192.171427 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -501.860609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.860609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.860609 (E_RNA) where: Base-Base interactions energy: -328.792 where: short stacking energy: -158.884 Base-Backbone interact. energy: 0.180 local terms energy: -173.247626 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -39.906 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -300.410528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.410528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.410528 (E_RNA) where: Base-Base interactions energy: -144.389 where: short stacking energy: -96.499 Base-Backbone interact. energy: -0.456 local terms energy: -155.565264 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -14.268 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: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -369.113344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.113344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.113344 (E_RNA) where: Base-Base interactions energy: -217.159 where: short stacking energy: -103.146 Base-Backbone interact. energy: 1.968 local terms energy: -153.921998 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -191.723498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.723498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.723498 (E_RNA) where: Base-Base interactions energy: -54.010 where: short stacking energy: -49.667 Base-Backbone interact. energy: -1.301 local terms energy: -136.412300 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -32.989 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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -782.832071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.832071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.832071 (E_RNA) where: Base-Base interactions energy: -569.629 where: short stacking energy: -207.991 Base-Backbone interact. energy: -0.589 local terms energy: -212.613999 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -747.401754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.401754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.401754 (E_RNA) where: Base-Base interactions energy: -494.083 where: short stacking energy: -223.766 Base-Backbone interact. energy: -1.667 local terms energy: -251.651488 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -71.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -734.851790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.851790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.851790 (E_RNA) where: Base-Base interactions energy: -517.182 where: short stacking energy: -211.421 Base-Backbone interact. energy: 1.133 local terms energy: -218.802936 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -59.543 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: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -623.199324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.199324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.199324 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.764 local terms energy: -210.285976 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -38.117 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -618.001246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.001246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.001246 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -180.127 Base-Backbone interact. energy: -2.147 local terms energy: -203.898267 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -53.073 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: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -527.480265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.480265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.480265 (E_RNA) where: Base-Base interactions energy: -345.963 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.367 local terms energy: -181.149669 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -502.118087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.118087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.118087 (E_RNA) where: Base-Base interactions energy: -334.318 where: short stacking energy: -147.137 Base-Backbone interact. energy: 2.248 local terms energy: -170.048987 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -345.544021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.544021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.544021 (E_RNA) where: Base-Base interactions energy: -165.289 where: short stacking energy: -88.074 Base-Backbone interact. energy: -1.981 local terms energy: -178.273571 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -271.067002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.067002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.067002 (E_RNA) where: Base-Base interactions energy: -124.888 where: short stacking energy: -88.638 Base-Backbone interact. energy: 8.009 local terms energy: -154.187722 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -200.598094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.598094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.598094 (E_RNA) where: Base-Base interactions energy: -83.862 where: short stacking energy: -76.266 Base-Backbone interact. energy: -1.089 local terms energy: -115.647211 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -15.752 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: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -787.790201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.790201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.790201 (E_RNA) where: Base-Base interactions energy: -567.407 where: short stacking energy: -182.952 Base-Backbone interact. energy: -0.383 local terms energy: -219.999914 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -42.796 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: 308 Temperature: 0.950000 Total energy: -757.624190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.624190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.624190 (E_RNA) where: Base-Base interactions energy: -517.459 where: short stacking energy: -237.503 Base-Backbone interact. energy: -1.060 local terms energy: -239.104550 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -72.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -716.666041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.666041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.666041 (E_RNA) where: Base-Base interactions energy: -488.559 where: short stacking energy: -207.731 Base-Backbone interact. energy: -1.322 local terms energy: -226.785826 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -62.845 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: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -632.247801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.247801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.247801 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.720 local terms energy: -217.467930 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -662.858925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.858925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.858925 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -190.119 Base-Backbone interact. energy: -0.555 local terms energy: -234.737111 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -60.051 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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -531.714779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.714779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.714779 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -163.170 Base-Backbone interact. energy: -1.745 local terms energy: -177.651613 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -508.405935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.405935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.405935 (E_RNA) where: Base-Base interactions energy: -332.153 where: short stacking energy: -167.836 Base-Backbone interact. energy: 0.521 local terms energy: -176.774362 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -359.438184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.438184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.438184 (E_RNA) where: Base-Base interactions energy: -204.337 where: short stacking energy: -92.658 Base-Backbone interact. energy: 2.995 local terms energy: -158.096763 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -255.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.365796 (E_RNA) where: Base-Base interactions energy: -93.805 where: short stacking energy: -89.621 Base-Backbone interact. energy: -0.448 local terms energy: -161.113131 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -9.955 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: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -207.260263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.260263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.260263 (E_RNA) where: Base-Base interactions energy: -71.740 where: short stacking energy: -69.413 Base-Backbone interact. energy: 0.731 local terms energy: -136.250964 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: 0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -773.693010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.693010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.693010 (E_RNA) where: Base-Base interactions energy: -553.508 where: short stacking energy: -188.937 Base-Backbone interact. energy: -1.796 local terms energy: -218.389951 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -730.204655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.204655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.204655 (E_RNA) where: Base-Base interactions energy: -485.162 where: short stacking energy: -230.982 Base-Backbone interact. energy: 0.218 local terms energy: -245.260033 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -69.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -713.750436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.750436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.750436 (E_RNA) where: Base-Base interactions energy: -495.060 where: short stacking energy: -206.382 Base-Backbone interact. energy: -0.792 local terms energy: -217.897843 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -655.219926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.219926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.219926 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -200.277 Base-Backbone interact. energy: -0.809 local terms energy: -223.690613 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -643.307650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.307650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.307650 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -174.925 Base-Backbone interact. energy: 2.113 local terms energy: -224.386284 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -39.353 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: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -527.632438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.632438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.632438 (E_RNA) where: Base-Base interactions energy: -339.183 where: short stacking energy: -163.236 Base-Backbone interact. energy: 1.499 local terms energy: -189.949099 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -35.999 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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -515.160600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.160600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.160600 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -147.097 Base-Backbone interact. energy: -1.433 local terms energy: -199.143738 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -442.228941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.228941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.228941 (E_RNA) where: Base-Base interactions energy: -301.424 where: short stacking energy: -140.193 Base-Backbone interact. energy: 2.973 local terms energy: -143.777679 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -240.756904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.756904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.756904 (E_RNA) where: Base-Base interactions energy: -80.242 where: short stacking energy: -65.865 Base-Backbone interact. energy: 0.383 local terms energy: -160.897720 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: 1.066 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: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -218.510367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.510367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.510367 (E_RNA) where: Base-Base interactions energy: -85.856 where: short stacking energy: -64.179 Base-Backbone interact. energy: 2.788 local terms energy: -135.441855 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: 2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -776.294786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.294786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.294786 (E_RNA) where: Base-Base interactions energy: -563.082 where: short stacking energy: -201.438 Base-Backbone interact. energy: 0.375 local terms energy: -213.587175 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -727.185568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.185568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.185568 (E_RNA) where: Base-Base interactions energy: -485.639 where: short stacking energy: -232.142 Base-Backbone interact. energy: -0.078 local terms energy: -241.468743 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -719.279180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.279180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.279180 (E_RNA) where: Base-Base interactions energy: -489.497 where: short stacking energy: -205.852 Base-Backbone interact. energy: 1.067 local terms energy: -230.849544 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -61.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -647.191032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.191032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.191032 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -186.631 Base-Backbone interact. energy: 2.208 local terms energy: -225.447569 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -55.343 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: 310 Temperature: 1.100000 Total energy: -605.579594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.579594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.579594 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.385 local terms energy: -206.847542 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -535.513144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.513144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.513144 (E_RNA) where: Base-Base interactions energy: -352.921 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.433 local terms energy: -182.159598 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -34.453 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -513.775276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.775276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.775276 (E_RNA) where: Base-Base interactions energy: -322.918 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.147 local terms energy: -190.709896 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -453.400676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.400676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.400676 (E_RNA) where: Base-Base interactions energy: -280.889 where: short stacking energy: -132.923 Base-Backbone interact. energy: 0.872 local terms energy: -173.383675 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -209.222072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.222072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.222072 (E_RNA) where: Base-Base interactions energy: -76.981 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.113 local terms energy: -132.127724 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -2.553 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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -212.241037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.241037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.241037 (E_RNA) where: Base-Base interactions energy: -94.861 where: short stacking energy: -84.437 Base-Backbone interact. energy: 3.503 local terms energy: -120.883201 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: 1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -787.303460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.303460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.303460 (E_RNA) where: Base-Base interactions energy: -566.302 where: short stacking energy: -202.427 Base-Backbone interact. energy: -1.386 local terms energy: -219.616260 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -744.556506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.556506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.556506 (E_RNA) where: Base-Base interactions energy: -495.537 where: short stacking energy: -227.516 Base-Backbone interact. energy: -1.248 local terms energy: -247.771274 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -71.728 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -702.395290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.395290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.395290 (E_RNA) where: Base-Base interactions energy: -483.837 where: short stacking energy: -203.902 Base-Backbone interact. energy: -0.950 local terms energy: -217.607949 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -55.964 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -646.888911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.888911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.888911 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -209.693 Base-Backbone interact. energy: -2.054 local terms energy: -209.432966 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -60.163 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: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -606.099686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.099686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.099686 (E_RNA) where: Base-Base interactions energy: -400.098 where: short stacking energy: -178.904 Base-Backbone interact. energy: 1.272 local terms energy: -207.274235 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -549.162999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.162999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.162999 (E_RNA) where: Base-Base interactions energy: -351.139 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.572 local terms energy: -197.452451 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -508.276166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.276166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.276166 (E_RNA) where: Base-Base interactions energy: -332.491 where: short stacking energy: -157.454 Base-Backbone interact. energy: -2.385 local terms energy: -173.399887 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -33.687 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: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -397.114097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.114097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.114097 (E_RNA) where: Base-Base interactions energy: -226.788 where: short stacking energy: -114.137 Base-Backbone interact. energy: -1.216 local terms energy: -169.109320 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -20.214 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: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -215.629044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.629044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.629044 (E_RNA) where: Base-Base interactions energy: -72.001 where: short stacking energy: -69.627 Base-Backbone interact. energy: -1.014 local terms energy: -142.614179 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: 3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -239.969695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.969695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.969695 (E_RNA) where: Base-Base interactions energy: -96.375 where: short stacking energy: -81.818 Base-Backbone interact. energy: -0.778 local terms energy: -142.816352 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -19.690 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: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -767.998213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.998213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.998213 (E_RNA) where: Base-Base interactions energy: -547.937 where: short stacking energy: -183.811 Base-Backbone interact. energy: -2.469 local terms energy: -217.591561 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -757.309346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.309346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.309346 (E_RNA) where: Base-Base interactions energy: -505.232 where: short stacking energy: -232.360 Base-Backbone interact. energy: -2.060 local terms energy: -250.017461 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -75.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -709.761345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.761345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.761345 (E_RNA) where: Base-Base interactions energy: -491.790 where: short stacking energy: -196.748 Base-Backbone interact. energy: -1.182 local terms energy: -216.789241 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -57.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -667.785689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.785689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.785689 (E_RNA) where: Base-Base interactions energy: -448.521 where: short stacking energy: -200.012 Base-Backbone interact. energy: -1.697 local terms energy: -217.568008 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -58.627 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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -612.560777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.560777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.560777 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.956 local terms energy: -197.977047 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -37.979 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: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -535.123286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.123286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.123286 (E_RNA) where: Base-Base interactions energy: -342.853 where: short stacking energy: -163.027 Base-Backbone interact. energy: 0.713 local terms energy: -192.983219 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -38.064 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: 312 Temperature: 1.200000 Total energy: -515.959905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.959905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.959905 (E_RNA) where: Base-Base interactions energy: -343.099 where: short stacking energy: -159.377 Base-Backbone interact. energy: -1.070 local terms energy: -171.790803 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -369.048663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.048663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.048663 (E_RNA) where: Base-Base interactions energy: -216.026 where: short stacking energy: -107.505 Base-Backbone interact. energy: 1.869 local terms energy: -154.891797 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -220.448456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.448456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.448456 (E_RNA) where: Base-Base interactions energy: -88.287 where: short stacking energy: -64.715 Base-Backbone interact. energy: -1.662 local terms energy: -130.499693 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -2.678 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -209.200009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.200009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.200009 (E_RNA) where: Base-Base interactions energy: -92.506 where: short stacking energy: -67.171 Base-Backbone interact. energy: 5.545 local terms energy: -122.239122 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -770.901979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.901979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.901979 (E_RNA) where: Base-Base interactions energy: -544.478 where: short stacking energy: -202.074 Base-Backbone interact. energy: -0.689 local terms energy: -225.735203 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -750.674859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.674859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.674859 (E_RNA) where: Base-Base interactions energy: -512.104 where: short stacking energy: -217.488 Base-Backbone interact. energy: -0.948 local terms energy: -237.622348 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -63.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -716.393847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.393847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.393847 (E_RNA) where: Base-Base interactions energy: -491.901 where: short stacking energy: -227.523 Base-Backbone interact. energy: -0.206 local terms energy: -224.286428 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -71.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -662.466599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.466599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.466599 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -198.260 Base-Backbone interact. energy: -1.674 local terms energy: -230.693675 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -64.085 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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -591.264624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.264624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264624 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -190.067 Base-Backbone interact. energy: -0.908 local terms energy: -166.234866 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -527.825112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.825112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.825112 (E_RNA) where: Base-Base interactions energy: -335.537 where: short stacking energy: -163.980 Base-Backbone interact. energy: -1.145 local terms energy: -191.143313 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -42.549 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: 313 Temperature: 1.200000 Total energy: -517.748010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.748010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.748010 (E_RNA) where: Base-Base interactions energy: -311.775 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.379 local terms energy: -205.594322 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -359.357842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.357842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.357842 (E_RNA) where: Base-Base interactions energy: -206.651 where: short stacking energy: -113.752 Base-Backbone interact. energy: -0.106 local terms energy: -152.600722 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -220.884659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.884659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.884659 (E_RNA) where: Base-Base interactions energy: -100.553 where: short stacking energy: -81.988 Base-Backbone interact. energy: 5.287 local terms energy: -125.619092 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: 4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -240.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.716178 (E_RNA) where: Base-Base interactions energy: -95.175 where: short stacking energy: -55.528 Base-Backbone interact. energy: 0.092 local terms energy: -145.633349 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -762.833210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.833210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.833210 (E_RNA) where: Base-Base interactions energy: -533.123 where: short stacking energy: -184.639 Base-Backbone interact. energy: -3.316 local terms energy: -226.394237 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -733.602165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.602165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.602165 (E_RNA) where: Base-Base interactions energy: -513.217 where: short stacking energy: -217.217 Base-Backbone interact. energy: -0.765 local terms energy: -219.619869 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -61.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -734.084379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.084379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.084379 (E_RNA) where: Base-Base interactions energy: -501.915 where: short stacking energy: -228.345 Base-Backbone interact. energy: -0.518 local terms energy: -231.652028 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -667.571517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.571517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.571517 (E_RNA) where: Base-Base interactions energy: -440.580 where: short stacking energy: -201.170 Base-Backbone interact. energy: -1.008 local terms energy: -225.983583 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -55.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -590.948785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.948785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.948785 (E_RNA) where: Base-Base interactions energy: -405.252 where: short stacking energy: -172.785 Base-Backbone interact. energy: 0.716 local terms energy: -186.412694 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -563.779417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.779417 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -180.304 Base-Backbone interact. energy: -1.112 local terms energy: -199.581171 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -507.412554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.412554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.412554 (E_RNA) where: Base-Base interactions energy: -336.649 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.671 local terms energy: -170.092870 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -347.041502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.041502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.041502 (E_RNA) where: Base-Base interactions energy: -192.228 where: short stacking energy: -117.033 Base-Backbone interact. energy: -1.014 local terms energy: -153.799736 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -264.340269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.340269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.340269 (E_RNA) where: Base-Base interactions energy: -139.334 where: short stacking energy: -100.814 Base-Backbone interact. energy: -0.057 local terms energy: -124.949191 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -6.473 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: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -238.420973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.420973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.420973 (E_RNA) where: Base-Base interactions energy: -114.387 where: short stacking energy: -63.603 Base-Backbone interact. energy: -0.887 local terms energy: -123.147369 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: 1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -789.983523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.983523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.983523 (E_RNA) where: Base-Base interactions energy: -560.490 where: short stacking energy: -214.724 Base-Backbone interact. energy: -1.185 local terms energy: -228.308234 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -724.282830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.282830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.282830 (E_RNA) where: Base-Base interactions energy: -513.967 where: short stacking energy: -216.612 Base-Backbone interact. energy: -0.660 local terms energy: -209.656103 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -28.268 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: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -715.443877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.443877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.443877 (E_RNA) where: Base-Base interactions energy: -491.465 where: short stacking energy: -222.256 Base-Backbone interact. energy: -0.325 local terms energy: -223.653549 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -61.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -665.635388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.635388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.635388 (E_RNA) where: Base-Base interactions energy: -453.422 where: short stacking energy: -209.682 Base-Backbone interact. energy: -0.748 local terms energy: -211.464596 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -60.949 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -605.106514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.106514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.106514 (E_RNA) where: Base-Base interactions energy: -397.193 where: short stacking energy: -162.618 Base-Backbone interact. energy: -1.758 local terms energy: -206.154818 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -511.111870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.111870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.111870 (E_RNA) where: Base-Base interactions energy: -312.367 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.621 local terms energy: -198.123748 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -532.746349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.746349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.746349 (E_RNA) where: Base-Base interactions energy: -325.985 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.625 local terms energy: -206.137103 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -340.797052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.797052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.797052 (E_RNA) where: Base-Base interactions energy: -178.317 where: short stacking energy: -111.384 Base-Backbone interact. energy: -0.169 local terms energy: -162.311237 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -298.868445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.868445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.868445 (E_RNA) where: Base-Base interactions energy: -149.532 where: short stacking energy: -92.685 Base-Backbone interact. energy: -0.546 local terms energy: -148.790414 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -245.725842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.725842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.725842 (E_RNA) where: Base-Base interactions energy: -103.053 where: short stacking energy: -74.445 Base-Backbone interact. energy: -0.692 local terms energy: -141.981293 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -770.440701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.440701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.440701 (E_RNA) where: Base-Base interactions energy: -546.533 where: short stacking energy: -210.265 Base-Backbone interact. energy: -2.384 local terms energy: -221.523357 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -758.806198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.806198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.806198 (E_RNA) where: Base-Base interactions energy: -536.732 where: short stacking energy: -206.382 Base-Backbone interact. energy: -1.686 local terms energy: -220.388472 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -61.565 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -703.020371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.020371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.020371 (E_RNA) where: Base-Base interactions energy: -470.705 where: short stacking energy: -216.814 Base-Backbone interact. energy: 0.742 local terms energy: -233.057546 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -59.697 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: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -674.607003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.607003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.607003 (E_RNA) where: Base-Base interactions energy: -446.223 where: short stacking energy: -216.033 Base-Backbone interact. energy: -0.505 local terms energy: -227.879113 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -63.494 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: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -638.396550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.396550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.396550 (E_RNA) where: Base-Base interactions energy: -448.548 where: short stacking energy: -193.000 Base-Backbone interact. energy: 1.891 local terms energy: -191.739503 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -558.567618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.567618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.567618 (E_RNA) where: Base-Base interactions energy: -350.042 where: short stacking energy: -180.910 Base-Backbone interact. energy: -0.387 local terms energy: -208.138613 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -517.176675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.176675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.176675 (E_RNA) where: Base-Base interactions energy: -330.555 where: short stacking energy: -151.760 Base-Backbone interact. energy: 0.460 local terms energy: -187.082492 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -353.528628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.528628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.528628 (E_RNA) where: Base-Base interactions energy: -197.437 where: short stacking energy: -109.642 Base-Backbone interact. energy: 1.442 local terms energy: -157.534176 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -323.917013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.917013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.917013 (E_RNA) where: Base-Base interactions energy: -164.771 where: short stacking energy: -98.974 Base-Backbone interact. energy: -1.134 local terms energy: -158.011293 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -201.866822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.866822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.866822 (E_RNA) where: Base-Base interactions energy: -69.228 where: short stacking energy: -49.936 Base-Backbone interact. energy: -2.122 local terms energy: -130.516904 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: 2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -784.254715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.254715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.254715 (E_RNA) where: Base-Base interactions energy: -567.985 where: short stacking energy: -208.882 Base-Backbone interact. energy: 1.304 local terms energy: -217.574200 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -52.297 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -748.772127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.772127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.772127 (E_RNA) where: Base-Base interactions energy: -518.218 where: short stacking energy: -218.347 Base-Backbone interact. energy: -1.249 local terms energy: -229.305301 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -64.362 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -725.917884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.917884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.917884 (E_RNA) where: Base-Base interactions energy: -499.204 where: short stacking energy: -221.330 Base-Backbone interact. energy: -0.397 local terms energy: -226.317358 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -35.951 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -655.325499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.325499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.325499 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -188.255 Base-Backbone interact. energy: -1.083 local terms energy: -225.328630 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -54.338 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -653.149776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.149776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.149776 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -205.808 Base-Backbone interact. energy: -0.355 local terms energy: -227.575474 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -31.863 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: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -572.925516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.925516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925516 (E_RNA) where: Base-Base interactions energy: -365.000 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.724 local terms energy: -207.200774 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -43.621 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: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -515.532251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.532251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.532251 (E_RNA) where: Base-Base interactions energy: -324.825 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.802 local terms energy: -189.904355 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -340.964247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.964247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.964247 (E_RNA) where: Base-Base interactions energy: -183.073 where: short stacking energy: -95.783 Base-Backbone interact. energy: 0.468 local terms energy: -158.359704 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -13.511 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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -303.501856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.501856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.501856 (E_RNA) where: Base-Base interactions energy: -169.393 where: short stacking energy: -86.079 Base-Backbone interact. energy: 2.180 local terms energy: -136.289382 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -4.948 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -201.690164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.690164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.690164 (E_RNA) where: Base-Base interactions energy: -65.964 where: short stacking energy: -57.861 Base-Backbone interact. energy: -1.475 local terms energy: -134.251523 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: 0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -773.602633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.602633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.602633 (E_RNA) where: Base-Base interactions energy: -544.609 where: short stacking energy: -222.342 Base-Backbone interact. energy: -1.014 local terms energy: -227.979175 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -62.325 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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -756.094894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.094894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.094894 (E_RNA) where: Base-Base interactions energy: -542.847 where: short stacking energy: -204.716 Base-Backbone interact. energy: -1.501 local terms energy: -211.746703 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -50.354 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -729.341913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.341913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.341913 (E_RNA) where: Base-Base interactions energy: -492.160 where: short stacking energy: -225.007 Base-Backbone interact. energy: -0.816 local terms energy: -236.365407 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -68.620 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: 318 Temperature: 1.050000 Total energy: -618.063352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.063352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.063352 (E_RNA) where: Base-Base interactions energy: -409.580 where: short stacking energy: -182.177 Base-Backbone interact. energy: -1.869 local terms energy: -206.614177 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -599.197984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.197984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.197984 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -156.340 Base-Backbone interact. energy: -1.534 local terms energy: -189.330941 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -36.647 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: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -534.066545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.066545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.066545 (E_RNA) where: Base-Base interactions energy: -332.255 where: short stacking energy: -161.093 Base-Backbone interact. energy: -3.654 local terms energy: -198.157792 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -35.478 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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -514.871260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.871260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.871260 (E_RNA) where: Base-Base interactions energy: -322.162 where: short stacking energy: -152.022 Base-Backbone interact. energy: 0.297 local terms energy: -193.005444 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -342.926483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.926483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.926483 (E_RNA) where: Base-Base interactions energy: -190.361 where: short stacking energy: -83.389 Base-Backbone interact. energy: -0.812 local terms energy: -151.753034 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -12.527 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: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -227.269198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.269198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.269198 (E_RNA) where: Base-Base interactions energy: -78.362 where: short stacking energy: -63.709 Base-Backbone interact. energy: 0.436 local terms energy: -149.343435 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -214.552158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.552158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.552158 (E_RNA) where: Base-Base interactions energy: -78.707 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.459 local terms energy: -135.385881 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: 7.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -767.257615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.257615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.257615 (E_RNA) where: Base-Base interactions energy: -525.469 where: short stacking energy: -222.366 Base-Backbone interact. energy: -0.519 local terms energy: -241.269615 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -68.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -734.782554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.782554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.782554 (E_RNA) where: Base-Base interactions energy: -494.934 where: short stacking energy: -220.299 Base-Backbone interact. energy: -0.622 local terms energy: -239.227245 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -70.951 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: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -725.565612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.565612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.565612 (E_RNA) where: Base-Base interactions energy: -496.705 where: short stacking energy: -176.858 Base-Backbone interact. energy: -4.088 local terms energy: -224.772768 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -608.377632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.377632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.377632 (E_RNA) where: Base-Base interactions energy: -386.728 where: short stacking energy: -186.260 Base-Backbone interact. energy: -0.842 local terms energy: -220.807699 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -54.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -602.161261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.161261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.161261 (E_RNA) where: Base-Base interactions energy: -395.641 where: short stacking energy: -178.410 Base-Backbone interact. energy: -2.218 local terms energy: -204.301696 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -581.253168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.253168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.253168 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -184.563 Base-Backbone interact. energy: -0.018 local terms energy: -194.881674 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -43.749 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: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -504.465328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.465328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.465328 (E_RNA) where: Base-Base interactions energy: -314.166 where: short stacking energy: -145.759 Base-Backbone interact. energy: 0.204 local terms energy: -190.502601 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -345.676803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.676803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.676803 (E_RNA) where: Base-Base interactions energy: -181.686 where: short stacking energy: -94.952 Base-Backbone interact. energy: -1.210 local terms energy: -162.780636 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -216.946886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.946886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.946886 (E_RNA) where: Base-Base interactions energy: -98.301 where: short stacking energy: -68.020 Base-Backbone interact. energy: -0.787 local terms energy: -117.858863 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: 7.285 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: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -227.968681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.968681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.968681 (E_RNA) where: Base-Base interactions energy: -90.041 where: short stacking energy: -64.123 Base-Backbone interact. energy: 1.579 local terms energy: -139.506622 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -776.027918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.027918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.027918 (E_RNA) where: Base-Base interactions energy: -523.874 where: short stacking energy: -241.715 Base-Backbone interact. energy: -0.707 local terms energy: -251.446859 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -749.137201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.137201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.137201 (E_RNA) where: Base-Base interactions energy: -525.864 where: short stacking energy: -209.339 Base-Backbone interact. energy: -1.800 local terms energy: -221.473796 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -56.119 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -738.463420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.463420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.463420 (E_RNA) where: Base-Base interactions energy: -524.114 where: short stacking energy: -185.845 Base-Backbone interact. energy: -0.312 local terms energy: -214.036883 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -43.613 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: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -598.698147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.698147 (E_RNA) where: Base-Base interactions energy: -391.806 where: short stacking energy: -187.346 Base-Backbone interact. energy: -1.639 local terms energy: -205.252921 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -605.890622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.890622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.890622 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -187.056 Base-Backbone interact. energy: -0.485 local terms energy: -211.267980 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -579.948398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.948398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948398 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -174.207 Base-Backbone interact. energy: -1.361 local terms energy: -196.272207 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -48.225 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: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -528.325328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.325328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.325328 (E_RNA) where: Base-Base interactions energy: -329.974 where: short stacking energy: -159.091 Base-Backbone interact. energy: 1.006 local terms energy: -199.356770 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -39.967 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: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -363.851015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.851015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.851015 (E_RNA) where: Base-Base interactions energy: -209.103 where: short stacking energy: -120.360 Base-Backbone interact. energy: -0.499 local terms energy: -154.248492 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -225.048145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.048145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.048145 (E_RNA) where: Base-Base interactions energy: -101.367 where: short stacking energy: -68.465 Base-Backbone interact. energy: -0.320 local terms energy: -123.361318 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: 1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -196.929635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.929635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.929635 (E_RNA) where: Base-Base interactions energy: -63.242 where: short stacking energy: -43.683 Base-Backbone interact. energy: -1.846 local terms energy: -131.841019 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: 9.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -796.077808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.077808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.077808 (E_RNA) where: Base-Base interactions energy: -542.228 where: short stacking energy: -246.403 Base-Backbone interact. energy: -0.800 local terms energy: -253.050249 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -72.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -767.381127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.381127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.381127 (E_RNA) where: Base-Base interactions energy: -545.356 where: short stacking energy: -205.667 Base-Backbone interact. energy: 0.265 local terms energy: -222.290759 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -50.256 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: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -730.518615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.518615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.518615 (E_RNA) where: Base-Base interactions energy: -500.226 where: short stacking energy: -220.091 Base-Backbone interact. energy: -1.775 local terms energy: -228.518481 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -65.668 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -609.102340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.102340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.102340 (E_RNA) where: Base-Base interactions energy: -396.596 where: short stacking energy: -182.034 Base-Backbone interact. energy: -0.915 local terms energy: -211.591193 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -46.553 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -595.220050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.220050 (E_RNA) where: Base-Base interactions energy: -386.919 where: short stacking energy: -185.351 Base-Backbone interact. energy: -0.084 local terms energy: -208.216766 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -51.746 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: 321 Temperature: 1.150000 Total energy: -543.036305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.036305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.036305 (E_RNA) where: Base-Base interactions energy: -349.750 where: short stacking energy: -158.133 Base-Backbone interact. energy: 2.081 local terms energy: -195.367943 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -32.500 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: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -536.547341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.547341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.547341 (E_RNA) where: Base-Base interactions energy: -343.316 where: short stacking energy: -151.770 Base-Backbone interact. energy: -0.560 local terms energy: -192.671583 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -380.901497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.901497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.901497 (E_RNA) where: Base-Base interactions energy: -193.233 where: short stacking energy: -99.093 Base-Backbone interact. energy: -0.678 local terms energy: -186.990530 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -215.242623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.242623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.242623 (E_RNA) where: Base-Base interactions energy: -106.705 where: short stacking energy: -77.778 Base-Backbone interact. energy: -0.477 local terms energy: -108.060617 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -211.792490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.792490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.792490 (E_RNA) where: Base-Base interactions energy: -80.658 where: short stacking energy: -60.055 Base-Backbone interact. energy: -2.543 local terms energy: -128.591007 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -785.042209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.042209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.042209 (E_RNA) where: Base-Base interactions energy: -546.436 where: short stacking energy: -196.734 Base-Backbone interact. energy: -1.350 local terms energy: -237.255603 where: bonds (distance) C4'-P energy: -53.754 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -761.176845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.176845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.176845 (E_RNA) where: Base-Base interactions energy: -512.235 where: short stacking energy: -242.167 Base-Backbone interact. energy: -2.163 local terms energy: -246.778561 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -32.895 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: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -751.202741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.202741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.202741 (E_RNA) where: Base-Base interactions energy: -533.815 where: short stacking energy: -214.089 Base-Backbone interact. energy: -0.920 local terms energy: -216.468611 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -56.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -614.878657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.878657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.878657 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -185.266 Base-Backbone interact. energy: 0.004 local terms energy: -209.666006 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -52.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -593.547574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.547574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.547574 (E_RNA) where: Base-Base interactions energy: -375.890 where: short stacking energy: -169.506 Base-Backbone interact. energy: -2.258 local terms energy: -215.400014 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -551.272341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.272341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272341 (E_RNA) where: Base-Base interactions energy: -362.579 where: short stacking energy: -176.481 Base-Backbone interact. energy: -0.066 local terms energy: -188.628081 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -38.950 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -499.887784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.887784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.887784 (E_RNA) where: Base-Base interactions energy: -323.035 where: short stacking energy: -154.003 Base-Backbone interact. energy: 2.119 local terms energy: -178.972113 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -356.013622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.013622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.013622 (E_RNA) where: Base-Base interactions energy: -198.871 where: short stacking energy: -114.242 Base-Backbone interact. energy: -1.395 local terms energy: -155.747886 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -220.242652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.242652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.242652 (E_RNA) where: Base-Base interactions energy: -83.890 where: short stacking energy: -75.682 Base-Backbone interact. energy: -2.383 local terms energy: -133.970056 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -7.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -223.529272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.529272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.529272 (E_RNA) where: Base-Base interactions energy: -100.890 where: short stacking energy: -76.698 Base-Backbone interact. energy: -1.338 local terms energy: -121.301335 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -781.228646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.228646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.228646 (E_RNA) where: Base-Base interactions energy: -551.030 where: short stacking energy: -203.448 Base-Backbone interact. energy: -0.453 local terms energy: -229.745359 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -45.103 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: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -773.109644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.109644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.109644 (E_RNA) where: Base-Base interactions energy: -519.624 where: short stacking energy: -245.004 Base-Backbone interact. energy: -5.008 local terms energy: -248.477388 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -740.618110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.618110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.618110 (E_RNA) where: Base-Base interactions energy: -515.519 where: short stacking energy: -218.039 Base-Backbone interact. energy: 0.581 local terms energy: -225.680061 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -63.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -621.623563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.623563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.623563 (E_RNA) where: Base-Base interactions energy: -398.229 where: short stacking energy: -194.235 Base-Backbone interact. energy: -0.363 local terms energy: -223.032265 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -25.396 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: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -604.960335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.960335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.960335 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.579 local terms energy: -207.083773 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -581.095714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.095714 (E_RNA) where: Base-Base interactions energy: -370.841 where: short stacking energy: -180.297 Base-Backbone interact. energy: 1.114 local terms energy: -211.369153 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -509.704221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.704221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.704221 (E_RNA) where: Base-Base interactions energy: -319.930 where: short stacking energy: -154.588 Base-Backbone interact. energy: -1.307 local terms energy: -188.467528 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -442.108860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.108860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.108860 (E_RNA) where: Base-Base interactions energy: -282.122 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.135 local terms energy: -159.851960 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -235.310131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.310131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.310131 (E_RNA) where: Base-Base interactions energy: -85.649 where: short stacking energy: -64.336 Base-Backbone interact. energy: -1.125 local terms energy: -148.535796 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -1.545 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: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -210.627207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.627207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.627207 (E_RNA) where: Base-Base interactions energy: -90.971 where: short stacking energy: -68.032 Base-Backbone interact. energy: -1.552 local terms energy: -118.104533 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -0.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -777.853324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.853324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.853324 (E_RNA) where: Base-Base interactions energy: -519.890 where: short stacking energy: -234.477 Base-Backbone interact. energy: -3.369 local terms energy: -254.594395 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -33.677 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: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -752.784510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.784510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.784510 (E_RNA) where: Base-Base interactions energy: -539.864 where: short stacking energy: -189.683 Base-Backbone interact. energy: -2.617 local terms energy: -210.303048 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -46.187 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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -742.987165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.987165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.987165 (E_RNA) where: Base-Base interactions energy: -523.666 where: short stacking energy: -194.861 Base-Backbone interact. energy: 0.110 local terms energy: -219.431183 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -613.800077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.800077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.800077 (E_RNA) where: Base-Base interactions energy: -394.971 where: short stacking energy: -192.497 Base-Backbone interact. energy: -0.477 local terms energy: -218.351724 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -604.304039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.304039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.304039 (E_RNA) where: Base-Base interactions energy: -383.046 where: short stacking energy: -181.750 Base-Backbone interact. energy: -0.270 local terms energy: -220.988093 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -52.425 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -567.893990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.893990 (E_RNA) where: Base-Base interactions energy: -373.027 where: short stacking energy: -176.121 Base-Backbone interact. energy: -0.378 local terms energy: -194.488939 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -39.848 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -517.882045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.882045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.882045 (E_RNA) where: Base-Base interactions energy: -328.984 where: short stacking energy: -161.472 Base-Backbone interact. energy: -1.375 local terms energy: -187.523451 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -22.159 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: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -441.860082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.860082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.860082 (E_RNA) where: Base-Base interactions energy: -263.941 where: short stacking energy: -123.118 Base-Backbone interact. energy: -0.945 local terms energy: -176.974091 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -37.672 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: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -216.489838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.489838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.489838 (E_RNA) where: Base-Base interactions energy: -80.529 where: short stacking energy: -74.123 Base-Backbone interact. energy: 1.076 local terms energy: -137.036601 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -20.287 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: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -207.805115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.805115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.805115 (E_RNA) where: Base-Base interactions energy: -52.830 where: short stacking energy: -47.919 Base-Backbone interact. energy: -1.056 local terms energy: -153.918826 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: 4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -764.556146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.556146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.556146 (E_RNA) where: Base-Base interactions energy: -510.734 where: short stacking energy: -234.943 Base-Backbone interact. energy: -0.200 local terms energy: -253.622190 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -761.666223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.666223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.666223 (E_RNA) where: Base-Base interactions energy: -540.226 where: short stacking energy: -199.403 Base-Backbone interact. energy: -2.260 local terms energy: -219.180452 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -48.478 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: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -742.805242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.805242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.805242 (E_RNA) where: Base-Base interactions energy: -516.022 where: short stacking energy: -220.084 Base-Backbone interact. energy: -1.173 local terms energy: -225.610738 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -613.339005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.339005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.339005 (E_RNA) where: Base-Base interactions energy: -394.898 where: short stacking energy: -182.903 Base-Backbone interact. energy: -0.380 local terms energy: -218.060643 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -601.545404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.545404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.545404 (E_RNA) where: Base-Base interactions energy: -381.967 where: short stacking energy: -183.140 Base-Backbone interact. energy: -1.652 local terms energy: -217.925818 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -565.442484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.442484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.442484 (E_RNA) where: Base-Base interactions energy: -367.940 where: short stacking energy: -169.875 Base-Backbone interact. energy: 2.531 local terms energy: -200.033559 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -51.214 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: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -515.676714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.676714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.676714 (E_RNA) where: Base-Base interactions energy: -326.198 where: short stacking energy: -149.446 Base-Backbone interact. energy: 1.266 local terms energy: -190.744610 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -38.225 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: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -450.675955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.675955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.675955 (E_RNA) where: Base-Base interactions energy: -285.403 where: short stacking energy: -134.307 Base-Backbone interact. energy: 1.457 local terms energy: -166.729995 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -239.238504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.238504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.238504 (E_RNA) where: Base-Base interactions energy: -106.940 where: short stacking energy: -56.395 Base-Backbone interact. energy: 0.272 local terms energy: -132.570877 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -4.135 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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -178.843945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.843945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.843945 (E_RNA) where: Base-Base interactions energy: -63.632 where: short stacking energy: -59.743 Base-Backbone interact. energy: -1.040 local terms energy: -114.171668 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: 2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -768.288356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.288356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.288356 (E_RNA) where: Base-Base interactions energy: -508.501 where: short stacking energy: -231.069 Base-Backbone interact. energy: -1.946 local terms energy: -257.841543 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -73.015 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -758.983422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.983422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.983422 (E_RNA) where: Base-Base interactions energy: -534.424 where: short stacking energy: -198.697 Base-Backbone interact. energy: -1.901 local terms energy: -222.657906 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -741.375506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.375506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.375506 (E_RNA) where: Base-Base interactions energy: -511.335 where: short stacking energy: -205.914 Base-Backbone interact. energy: -0.533 local terms energy: -229.506812 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -63.063 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: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -614.031257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.031257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.031257 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -190.626 Base-Backbone interact. energy: -1.132 local terms energy: -208.912683 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -54.017 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: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -588.646407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.646407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.646407 (E_RNA) where: Base-Base interactions energy: -376.365 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.299 local terms energy: -211.981663 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -45.830 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: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -564.552349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.552349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.552349 (E_RNA) where: Base-Base interactions energy: -356.800 where: short stacking energy: -163.264 Base-Backbone interact. energy: -2.422 local terms energy: -205.330812 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.093 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: 326 Temperature: 1.200000 Total energy: -513.171892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.171892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.171892 (E_RNA) where: Base-Base interactions energy: -327.538 where: short stacking energy: -161.101 Base-Backbone interact. energy: -1.099 local terms energy: -184.535334 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -461.209425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.209425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.209425 (E_RNA) where: Base-Base interactions energy: -297.636 where: short stacking energy: -143.858 Base-Backbone interact. energy: 1.425 local terms energy: -164.998504 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -27.734 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: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -221.615359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.615359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.615359 (E_RNA) where: Base-Base interactions energy: -86.534 where: short stacking energy: -70.114 Base-Backbone interact. energy: -1.563 local terms energy: -133.518814 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -237.208306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.208306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.208306 (E_RNA) where: Base-Base interactions energy: -117.013 where: short stacking energy: -72.239 Base-Backbone interact. energy: 1.422 local terms energy: -121.617314 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: 4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -771.101981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.101981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.101981 (E_RNA) where: Base-Base interactions energy: -530.254 where: short stacking energy: -239.250 Base-Backbone interact. energy: -1.708 local terms energy: -239.140263 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -71.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -770.379643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.379643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.379643 (E_RNA) where: Base-Base interactions energy: -526.684 where: short stacking energy: -214.196 Base-Backbone interact. energy: -0.857 local terms energy: -242.838819 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -60.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -739.787921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.787921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.787921 (E_RNA) where: Base-Base interactions energy: -527.154 where: short stacking energy: -202.208 Base-Backbone interact. energy: 1.018 local terms energy: -213.652024 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -633.094862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.094862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.094862 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -197.617 Base-Backbone interact. energy: 1.337 local terms energy: -221.873057 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -603.620202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.620202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.620202 (E_RNA) where: Base-Base interactions energy: -388.219 where: short stacking energy: -177.529 Base-Backbone interact. energy: -0.969 local terms energy: -214.431412 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -527.760331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.760331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.760331 (E_RNA) where: Base-Base interactions energy: -329.354 where: short stacking energy: -152.559 Base-Backbone interact. energy: 0.861 local terms energy: -199.267013 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -37.489 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: 327 Temperature: 1.200000 Total energy: -518.736445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.736445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.736445 (E_RNA) where: Base-Base interactions energy: -323.822 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.624 local terms energy: -194.290424 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -465.771310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.771310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.771310 (E_RNA) where: Base-Base interactions energy: -288.644 where: short stacking energy: -148.199 Base-Backbone interact. energy: -1.219 local terms energy: -175.908004 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -217.133417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.133417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.133417 (E_RNA) where: Base-Base interactions energy: -95.825 where: short stacking energy: -84.934 Base-Backbone interact. energy: -1.123 local terms energy: -120.185473 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: 4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -208.669229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.669229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.669229 (E_RNA) where: Base-Base interactions energy: -80.922 where: short stacking energy: -58.822 Base-Backbone interact. energy: -0.926 local terms energy: -126.820384 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: 1.137 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: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -768.863875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.863875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.863875 (E_RNA) where: Base-Base interactions energy: -512.340 where: short stacking energy: -226.800 Base-Backbone interact. energy: -2.661 local terms energy: -253.863066 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -70.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -754.658099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.658099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.658099 (E_RNA) where: Base-Base interactions energy: -512.012 where: short stacking energy: -210.142 Base-Backbone interact. energy: -1.448 local terms energy: -241.198945 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -31.808 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -742.963923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.963923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.963923 (E_RNA) where: Base-Base interactions energy: -522.098 where: short stacking energy: -193.817 Base-Backbone interact. energy: -1.338 local terms energy: -219.526971 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -51.194 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -629.819210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.819210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.819210 (E_RNA) where: Base-Base interactions energy: -408.743 where: short stacking energy: -185.113 Base-Backbone interact. energy: -2.182 local terms energy: -218.893956 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -55.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -624.753029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.753029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.753029 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -183.960 Base-Backbone interact. energy: -1.232 local terms energy: -190.005009 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -562.306371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.306371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306371 (E_RNA) where: Base-Base interactions energy: -349.631 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.577 local terms energy: -212.098290 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -44.736 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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -513.813181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.813181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.813181 (E_RNA) where: Base-Base interactions energy: -340.748 where: short stacking energy: -164.465 Base-Backbone interact. energy: -3.876 local terms energy: -169.190128 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -32.405 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -479.851957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.851957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.851957 (E_RNA) where: Base-Base interactions energy: -298.248 where: short stacking energy: -136.749 Base-Backbone interact. energy: 2.690 local terms energy: -184.293546 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -229.150169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.150169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.150169 (E_RNA) where: Base-Base interactions energy: -81.376 where: short stacking energy: -77.511 Base-Backbone interact. energy: 5.448 local terms energy: -153.221972 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -208.166383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.166383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.166383 (E_RNA) where: Base-Base interactions energy: -75.507 where: short stacking energy: -68.363 Base-Backbone interact. energy: -0.529 local terms energy: -132.130861 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: 7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -757.130795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.130795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.130795 (E_RNA) where: Base-Base interactions energy: -521.298 where: short stacking energy: -229.440 Base-Backbone interact. energy: -0.927 local terms energy: -234.905985 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -68.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -754.627357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.627357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.627357 (E_RNA) where: Base-Base interactions energy: -525.450 where: short stacking energy: -224.961 Base-Backbone interact. energy: -0.983 local terms energy: -228.193748 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -67.975 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: 329 Temperature: 1.000000 Total energy: -750.432860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.432860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.432860 (E_RNA) where: Base-Base interactions energy: -545.193 where: short stacking energy: -211.934 Base-Backbone interact. energy: 1.181 local terms energy: -206.421348 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -46.455 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: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -676.134629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.134629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.134629 (E_RNA) where: Base-Base interactions energy: -459.784 where: short stacking energy: -188.417 Base-Backbone interact. energy: -0.608 local terms energy: -215.742512 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -601.899560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.899560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.899560 (E_RNA) where: Base-Base interactions energy: -397.226 where: short stacking energy: -186.007 Base-Backbone interact. energy: 0.603 local terms energy: -205.276220 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -49.176 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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -570.857510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.857510 (E_RNA) where: Base-Base interactions energy: -357.267 where: short stacking energy: -173.401 Base-Backbone interact. energy: -2.032 local terms energy: -211.558740 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -525.080550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.080550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.080550 (E_RNA) where: Base-Base interactions energy: -326.107 where: short stacking energy: -144.241 Base-Backbone interact. energy: 0.068 local terms energy: -199.041906 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -479.617008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.617008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.617008 (E_RNA) where: Base-Base interactions energy: -315.051 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.856 local terms energy: -163.709920 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -221.989580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.989580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.989580 (E_RNA) where: Base-Base interactions energy: -117.665 where: short stacking energy: -73.414 Base-Backbone interact. energy: 0.948 local terms energy: -105.273148 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: 5.674 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: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -205.176689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.176689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.176689 (E_RNA) where: Base-Base interactions energy: -73.146 where: short stacking energy: -61.143 Base-Backbone interact. energy: -0.558 local terms energy: -131.472704 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -760.108796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.108796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.108796 (E_RNA) where: Base-Base interactions energy: -518.185 where: short stacking energy: -233.987 Base-Backbone interact. energy: -0.782 local terms energy: -241.141443 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -67.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -750.723911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.723911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.723911 (E_RNA) where: Base-Base interactions energy: -515.232 where: short stacking energy: -215.207 Base-Backbone interact. energy: -1.576 local terms energy: -233.916337 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -60.971 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: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -743.903035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.903035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.903035 (E_RNA) where: Base-Base interactions energy: -531.105 where: short stacking energy: -196.209 Base-Backbone interact. energy: 0.348 local terms energy: -213.145847 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -640.439765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.439765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.439765 (E_RNA) where: Base-Base interactions energy: -442.603 where: short stacking energy: -183.615 Base-Backbone interact. energy: -0.951 local terms energy: -196.885702 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -613.194758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.194758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.194758 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -179.072 Base-Backbone interact. energy: 0.099 local terms energy: -210.503281 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -556.917601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.917601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917601 (E_RNA) where: Base-Base interactions energy: -356.961 where: short stacking energy: -168.092 Base-Backbone interact. energy: -1.402 local terms energy: -198.554380 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -37.202 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: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -533.943934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.943934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943934 (E_RNA) where: Base-Base interactions energy: -344.175 where: short stacking energy: -170.717 Base-Backbone interact. energy: 0.119 local terms energy: -189.888146 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -45.641 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: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -507.021915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.021915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.021915 (E_RNA) where: Base-Base interactions energy: -339.472 where: short stacking energy: -155.763 Base-Backbone interact. energy: -2.015 local terms energy: -165.534493 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -212.646776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.646776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.646776 (E_RNA) where: Base-Base interactions energy: -66.659 where: short stacking energy: -65.139 Base-Backbone interact. energy: 0.499 local terms energy: -146.487374 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -218.140186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.140186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.140186 (E_RNA) where: Base-Base interactions energy: -90.431 where: short stacking energy: -56.077 Base-Backbone interact. energy: -1.245 local terms energy: -126.464112 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: 10.135 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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -770.627866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.627866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.627866 (E_RNA) where: Base-Base interactions energy: -522.214 where: short stacking energy: -243.310 Base-Backbone interact. energy: 1.295 local terms energy: -249.709429 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -73.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -775.870658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.870658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.870658 (E_RNA) where: Base-Base interactions energy: -536.170 where: short stacking energy: -214.048 Base-Backbone interact. energy: -1.413 local terms energy: -238.287638 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -59.182 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: 331 Temperature: 1.000000 Total energy: -737.446804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.446804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.446804 (E_RNA) where: Base-Base interactions energy: -538.928 where: short stacking energy: -186.756 Base-Backbone interact. energy: -0.812 local terms energy: -197.706639 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -45.439 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: 331 Temperature: 1.050000 Total energy: -671.120722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.120722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.120722 (E_RNA) where: Base-Base interactions energy: -452.232 where: short stacking energy: -192.236 Base-Backbone interact. energy: 1.137 local terms energy: -220.025592 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -50.744 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -595.712709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.712709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.712709 (E_RNA) where: Base-Base interactions energy: -396.785 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.810 local terms energy: -198.118082 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -39.999 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -567.957918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.957918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957918 (E_RNA) where: Base-Base interactions energy: -357.202 where: short stacking energy: -175.895 Base-Backbone interact. energy: -0.406 local terms energy: -210.349553 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -43.959 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: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -536.868649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.868649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.868649 (E_RNA) where: Base-Base interactions energy: -348.450 where: short stacking energy: -169.376 Base-Backbone interact. energy: -1.459 local terms energy: -186.959799 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -39.706 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: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -508.052104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.052104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.052104 (E_RNA) where: Base-Base interactions energy: -324.206 where: short stacking energy: -153.595 Base-Backbone interact. energy: -1.121 local terms energy: -182.725224 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -237.716872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.716872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.716872 (E_RNA) where: Base-Base interactions energy: -103.182 where: short stacking energy: -81.873 Base-Backbone interact. energy: 0.676 local terms energy: -135.211276 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -211.014995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.014995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.014995 (E_RNA) where: Base-Base interactions energy: -84.439 where: short stacking energy: -53.723 Base-Backbone interact. energy: 1.105 local terms energy: -127.681669 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: 2.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -761.355152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.355152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.355152 (E_RNA) where: Base-Base interactions energy: -523.572 where: short stacking energy: -238.174 Base-Backbone interact. energy: -0.216 local terms energy: -237.566534 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -760.619323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.619323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.619323 (E_RNA) where: Base-Base interactions energy: -548.074 where: short stacking energy: -220.371 Base-Backbone interact. energy: -1.031 local terms energy: -211.513989 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -57.887 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: 332 Temperature: 1.000000 Total energy: -760.337854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.337854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.337854 (E_RNA) where: Base-Base interactions energy: -540.277 where: short stacking energy: -207.810 Base-Backbone interact. energy: 0.315 local terms energy: -220.375775 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -53.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -656.645791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.645791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.645791 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -200.236 Base-Backbone interact. energy: -0.984 local terms energy: -221.867851 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -55.602 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: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -605.348298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.348298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.348298 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -175.240 Base-Backbone interact. energy: -2.493 local terms energy: -208.350310 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -584.383634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.383634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.383634 (E_RNA) where: Base-Base interactions energy: -363.601 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.594 local terms energy: -220.188601 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -51.708 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: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -542.473137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.473137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.473137 (E_RNA) where: Base-Base interactions energy: -353.317 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.662 local terms energy: -188.494484 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -42.675 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: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -486.809453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.809453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.809453 (E_RNA) where: Base-Base interactions energy: -308.120 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.827 local terms energy: -177.863185 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -214.974825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.974825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.974825 (E_RNA) where: Base-Base interactions energy: -78.849 where: short stacking energy: -77.784 Base-Backbone interact. energy: 0.320 local terms energy: -136.445710 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: 3.770 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: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -203.790171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.790171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.790171 (E_RNA) where: Base-Base interactions energy: -72.434 where: short stacking energy: -69.158 Base-Backbone interact. energy: 6.504 local terms energy: -137.860464 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: 0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -793.087994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.087994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.087994 (E_RNA) where: Base-Base interactions energy: -540.328 where: short stacking energy: -239.881 Base-Backbone interact. energy: 0.442 local terms energy: -253.202063 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -69.571 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: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -763.006674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.006674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.006674 (E_RNA) where: Base-Base interactions energy: -547.578 where: short stacking energy: -204.787 Base-Backbone interact. energy: -0.086 local terms energy: -215.342799 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -752.906873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.906873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.906873 (E_RNA) where: Base-Base interactions energy: -525.962 where: short stacking energy: -209.171 Base-Backbone interact. energy: -0.124 local terms energy: -226.821302 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -28.091 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: 333 Temperature: 1.050000 Total energy: -678.967683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.967683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.967683 (E_RNA) where: Base-Base interactions energy: -474.161 where: short stacking energy: -210.913 Base-Backbone interact. energy: 0.454 local terms energy: -205.260331 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -57.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -599.191176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.191176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.191176 (E_RNA) where: Base-Base interactions energy: -387.421 where: short stacking energy: -182.621 Base-Backbone interact. energy: -0.003 local terms energy: -211.766728 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -49.647 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: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -549.852288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.852288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.852288 (E_RNA) where: Base-Base interactions energy: -362.599 where: short stacking energy: -170.540 Base-Backbone interact. energy: 3.902 local terms energy: -191.155371 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -557.168691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.168691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.168691 (E_RNA) where: Base-Base interactions energy: -370.716 where: short stacking energy: -184.305 Base-Backbone interact. energy: 0.050 local terms energy: -186.502748 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -443.492838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.492838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.492838 (E_RNA) where: Base-Base interactions energy: -270.277 where: short stacking energy: -122.236 Base-Backbone interact. energy: -0.307 local terms energy: -172.908908 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -29.779 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -257.606660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.606660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.606660 (E_RNA) where: Base-Base interactions energy: -125.233 where: short stacking energy: -78.175 Base-Backbone interact. energy: -0.479 local terms energy: -131.895409 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: 4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -197.408957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.408957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.408957 (E_RNA) where: Base-Base interactions energy: -83.596 where: short stacking energy: -81.333 Base-Backbone interact. energy: -0.561 local terms energy: -113.251694 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -5.370 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: 334 Temperature: 0.900000 Total energy: -773.074662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.074662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.074662 (E_RNA) where: Base-Base interactions energy: -527.919 where: short stacking energy: -247.324 Base-Backbone interact. energy: -0.046 local terms energy: -245.108849 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -69.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -766.287221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.287221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.287221 (E_RNA) where: Base-Base interactions energy: -542.354 where: short stacking energy: -203.807 Base-Backbone interact. energy: 4.248 local terms energy: -228.181279 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -740.052445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.052445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.052445 (E_RNA) where: Base-Base interactions energy: -504.310 where: short stacking energy: -206.142 Base-Backbone interact. energy: 2.366 local terms energy: -238.108418 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -58.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -710.631157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.631157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.631157 (E_RNA) where: Base-Base interactions energy: -475.735 where: short stacking energy: -205.282 Base-Backbone interact. energy: -0.888 local terms energy: -234.008206 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -64.190 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: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -615.102287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.102287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.102287 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -186.901 Base-Backbone interact. energy: -0.855 local terms energy: -207.469848 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -54.502 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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -547.873679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.873679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.873679 (E_RNA) where: Base-Base interactions energy: -367.814 where: short stacking energy: -150.045 Base-Backbone interact. energy: -1.085 local terms energy: -178.973957 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -3.170 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: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -558.755105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.755105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.755105 (E_RNA) where: Base-Base interactions energy: -365.291 where: short stacking energy: -181.070 Base-Backbone interact. energy: -0.353 local terms energy: -193.111428 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -50.304 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: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -449.993051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.993051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.993051 (E_RNA) where: Base-Base interactions energy: -284.106 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.437 local terms energy: -165.449970 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -229.654996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.654996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.654996 (E_RNA) where: Base-Base interactions energy: -98.138 where: short stacking energy: -71.730 Base-Backbone interact. energy: 1.935 local terms energy: -133.451533 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -243.889426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.889426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.889426 (E_RNA) where: Base-Base interactions energy: -109.911 where: short stacking energy: -67.424 Base-Backbone interact. energy: -0.758 local terms energy: -133.220001 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -12.445 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: 335 Temperature: 0.900000 Total energy: -764.016469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.016469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.016469 (E_RNA) where: Base-Base interactions energy: -531.843 where: short stacking energy: -241.986 Base-Backbone interact. energy: -0.218 local terms energy: -231.955982 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -72.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -764.171196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.171196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.171196 (E_RNA) where: Base-Base interactions energy: -524.002 where: short stacking energy: -221.978 Base-Backbone interact. energy: -0.923 local terms energy: -239.245659 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -65.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -749.814705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.814705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.814705 (E_RNA) where: Base-Base interactions energy: -540.520 where: short stacking energy: -199.681 Base-Backbone interact. energy: -2.484 local terms energy: -206.810206 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -51.433 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -698.731696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.731696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.731696 (E_RNA) where: Base-Base interactions energy: -459.359 where: short stacking energy: -198.540 Base-Backbone interact. energy: -1.038 local terms energy: -238.334551 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -60.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -619.506262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.506262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.506262 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -172.737 Base-Backbone interact. energy: -0.767 local terms energy: -226.775307 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -570.659501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.659501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.659501 (E_RNA) where: Base-Base interactions energy: -365.496 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.272 local terms energy: -204.891266 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -504.042786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.042786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.042786 (E_RNA) where: Base-Base interactions energy: -305.669 where: short stacking energy: -147.939 Base-Backbone interact. energy: 0.457 local terms energy: -198.831187 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -39.337 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -442.889691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.889691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.889691 (E_RNA) where: Base-Base interactions energy: -257.114 where: short stacking energy: -132.223 Base-Backbone interact. energy: -0.160 local terms energy: -185.615782 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -209.976539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.976539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.976539 (E_RNA) where: Base-Base interactions energy: -82.478 where: short stacking energy: -65.492 Base-Backbone interact. energy: 0.758 local terms energy: -128.256563 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: 1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -213.558702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.558702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.558702 (E_RNA) where: Base-Base interactions energy: -88.107 where: short stacking energy: -63.735 Base-Backbone interact. energy: 2.229 local terms energy: -127.681589 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: 5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -802.923907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.923907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.923907 (E_RNA) where: Base-Base interactions energy: -550.198 where: short stacking energy: -224.861 Base-Backbone interact. energy: -1.563 local terms energy: -251.162572 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -67.121 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -749.444947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.444947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.444947 (E_RNA) where: Base-Base interactions energy: -501.500 where: short stacking energy: -218.297 Base-Backbone interact. energy: -2.687 local terms energy: -245.258601 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -72.619 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: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -772.785917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.785917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.785917 (E_RNA) where: Base-Base interactions energy: -546.425 where: short stacking energy: -203.437 Base-Backbone interact. energy: 3.297 local terms energy: -229.658364 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -700.363140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.363140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.363140 (E_RNA) where: Base-Base interactions energy: -488.432 where: short stacking energy: -216.118 Base-Backbone interact. energy: -0.750 local terms energy: -211.180820 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -605.527972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.527972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.527972 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -184.674 Base-Backbone interact. energy: -1.326 local terms energy: -202.282494 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -548.693397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.693397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.693397 (E_RNA) where: Base-Base interactions energy: -356.361 where: short stacking energy: -170.285 Base-Backbone interact. energy: -1.115 local terms energy: -191.217580 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -47.702 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: 336 Temperature: 1.200000 Total energy: -488.018908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.018908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.018908 (E_RNA) where: Base-Base interactions energy: -309.861 where: short stacking energy: -139.997 Base-Backbone interact. energy: -1.568 local terms energy: -176.590412 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -30.657 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -425.379754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.379754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.379754 (E_RNA) where: Base-Base interactions energy: -271.324 where: short stacking energy: -130.270 Base-Backbone interact. energy: -0.443 local terms energy: -153.612373 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -238.687495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.687495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.687495 (E_RNA) where: Base-Base interactions energy: -111.190 where: short stacking energy: -82.156 Base-Backbone interact. energy: 0.940 local terms energy: -128.437447 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: 4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -198.892915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.892915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.892915 (E_RNA) where: Base-Base interactions energy: -91.556 where: short stacking energy: -89.014 Base-Backbone interact. energy: 2.997 local terms energy: -110.333433 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: 2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -790.224856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.224856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.224856 (E_RNA) where: Base-Base interactions energy: -549.165 where: short stacking energy: -221.826 Base-Backbone interact. energy: -0.990 local terms energy: -240.069341 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -65.746 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -750.069141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.069141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.069141 (E_RNA) where: Base-Base interactions energy: -506.038 where: short stacking energy: -222.706 Base-Backbone interact. energy: -1.363 local terms energy: -242.668670 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -75.592 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: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -740.877259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.877259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.877259 (E_RNA) where: Base-Base interactions energy: -523.290 where: short stacking energy: -200.408 Base-Backbone interact. energy: -2.726 local terms energy: -214.861280 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -40.702 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -710.513339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.513339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.513339 (E_RNA) where: Base-Base interactions energy: -491.316 where: short stacking energy: -224.307 Base-Backbone interact. energy: -0.340 local terms energy: -218.857985 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -597.624826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.624826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.624826 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -166.699 Base-Backbone interact. energy: -1.055 local terms energy: -176.959811 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -522.707832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.707832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.707832 (E_RNA) where: Base-Base interactions energy: -332.400 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.827 local terms energy: -189.480412 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -549.868016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.868016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868016 (E_RNA) where: Base-Base interactions energy: -353.071 where: short stacking energy: -176.841 Base-Backbone interact. energy: -0.232 local terms energy: -196.565007 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -25.354 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: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -416.010247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.010247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.010247 (E_RNA) where: Base-Base interactions energy: -253.699 where: short stacking energy: -121.766 Base-Backbone interact. energy: -1.906 local terms energy: -160.405581 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -241.707519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.707519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.707519 (E_RNA) where: Base-Base interactions energy: -92.178 where: short stacking energy: -73.654 Base-Backbone interact. energy: 0.324 local terms energy: -149.854059 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -202.091008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.091008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.091008 (E_RNA) where: Base-Base interactions energy: -78.840 where: short stacking energy: -63.269 Base-Backbone interact. energy: -1.017 local terms energy: -122.234061 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: 0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -770.221330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.221330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.221330 (E_RNA) where: Base-Base interactions energy: -528.661 where: short stacking energy: -235.134 Base-Backbone interact. energy: -2.122 local terms energy: -239.439218 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -71.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -761.459026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.459026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.459026 (E_RNA) where: Base-Base interactions energy: -557.882 where: short stacking energy: -227.962 Base-Backbone interact. energy: -0.751 local terms energy: -202.826216 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -742.023489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.023489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.023489 (E_RNA) where: Base-Base interactions energy: -546.940 where: short stacking energy: -208.104 Base-Backbone interact. energy: 1.070 local terms energy: -196.153392 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -43.629 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: 338 Temperature: 1.050000 Total energy: -684.778245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.778245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.778245 (E_RNA) where: Base-Base interactions energy: -490.775 where: short stacking energy: -200.831 Base-Backbone interact. energy: 0.804 local terms energy: -194.807352 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -625.148859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.148859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.148859 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -196.031 Base-Backbone interact. energy: -0.306 local terms energy: -218.750994 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -31.633 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: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -534.181917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.181917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.181917 (E_RNA) where: Base-Base interactions energy: -339.213 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.364 local terms energy: -194.604947 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -533.912423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.912423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.912423 (E_RNA) where: Base-Base interactions energy: -333.139 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.230 local terms energy: -200.543791 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -399.536117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.536117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.536117 (E_RNA) where: Base-Base interactions energy: -237.010 where: short stacking energy: -121.315 Base-Backbone interact. energy: -0.094 local terms energy: -162.432217 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -222.443653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.443653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.443653 (E_RNA) where: Base-Base interactions energy: -80.702 where: short stacking energy: -72.779 Base-Backbone interact. energy: -0.810 local terms energy: -140.931234 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: 6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -209.811882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.811882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.811882 (E_RNA) where: Base-Base interactions energy: -75.404 where: short stacking energy: -66.299 Base-Backbone interact. energy: 2.721 local terms energy: -137.129427 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: 2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -782.452437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.452437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.452437 (E_RNA) where: Base-Base interactions energy: -525.846 where: short stacking energy: -238.939 Base-Backbone interact. energy: -1.273 local terms energy: -255.333471 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -772.534196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.534196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.534196 (E_RNA) where: Base-Base interactions energy: -543.095 where: short stacking energy: -216.051 Base-Backbone interact. energy: -1.779 local terms energy: -227.660200 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -59.774 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: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -757.518320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.518320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.518320 (E_RNA) where: Base-Base interactions energy: -527.900 where: short stacking energy: -192.970 Base-Backbone interact. energy: -1.651 local terms energy: -227.967468 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -37.774 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: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -684.898730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.898730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.898730 (E_RNA) where: Base-Base interactions energy: -476.700 where: short stacking energy: -199.880 Base-Backbone interact. energy: -0.217 local terms energy: -207.981632 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -617.647469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.647469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.647469 (E_RNA) where: Base-Base interactions energy: -389.976 where: short stacking energy: -177.058 Base-Backbone interact. energy: 0.282 local terms energy: -227.954305 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -548.287381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.287381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.287381 (E_RNA) where: Base-Base interactions energy: -343.440 where: short stacking energy: -178.667 Base-Backbone interact. energy: -0.970 local terms energy: -203.877711 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -527.908607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.908607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.908607 (E_RNA) where: Base-Base interactions energy: -340.075 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.448 local terms energy: -187.385141 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -451.575562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.575562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.575562 (E_RNA) where: Base-Base interactions energy: -298.462 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.816 local terms energy: -152.296986 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -30.670 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: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -234.006913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.006913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.006913 (E_RNA) where: Base-Base interactions energy: -94.889 where: short stacking energy: -86.575 Base-Backbone interact. energy: 2.541 local terms energy: -141.659177 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -8.493 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: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -212.401989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.401989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.401989 (E_RNA) where: Base-Base interactions energy: -69.476 where: short stacking energy: -46.842 Base-Backbone interact. energy: -0.501 local terms energy: -142.425368 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -774.239098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.239098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.239098 (E_RNA) where: Base-Base interactions energy: -526.245 where: short stacking energy: -240.808 Base-Backbone interact. energy: -4.616 local terms energy: -243.377715 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -75.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -765.441607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.441607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.441607 (E_RNA) where: Base-Base interactions energy: -537.855 where: short stacking energy: -227.189 Base-Backbone interact. energy: -1.431 local terms energy: -226.155995 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -59.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -760.224069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.224069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.224069 (E_RNA) where: Base-Base interactions energy: -527.432 where: short stacking energy: -187.267 Base-Backbone interact. energy: -2.201 local terms energy: -230.591226 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -47.615 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -714.158951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.158951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.158951 (E_RNA) where: Base-Base interactions energy: -485.229 where: short stacking energy: -223.302 Base-Backbone interact. energy: -1.322 local terms energy: -227.607730 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -63.581 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: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -591.006096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.006096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.006096 (E_RNA) where: Base-Base interactions energy: -381.040 where: short stacking energy: -191.021 Base-Backbone interact. energy: -1.531 local terms energy: -208.435330 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -46.411 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -603.056830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.056830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.056830 (E_RNA) where: Base-Base interactions energy: -388.131 where: short stacking energy: -174.698 Base-Backbone interact. energy: 0.594 local terms energy: -215.519069 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -511.158846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.158846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.158846 (E_RNA) where: Base-Base interactions energy: -327.448 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.633 local terms energy: -183.078409 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -40.105 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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -401.606823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.606823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.606823 (E_RNA) where: Base-Base interactions energy: -240.339 where: short stacking energy: -97.389 Base-Backbone interact. energy: -0.342 local terms energy: -160.925994 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -228.908020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.908020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.908020 (E_RNA) where: Base-Base interactions energy: -96.934 where: short stacking energy: -78.841 Base-Backbone interact. energy: -0.933 local terms energy: -131.040595 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -218.448460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.448460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.448460 (E_RNA) where: Base-Base interactions energy: -70.973 where: short stacking energy: -52.303 Base-Backbone interact. energy: -0.450 local terms energy: -147.025070 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -7.137 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -767.225567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.225567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.225567 (E_RNA) where: Base-Base interactions energy: -501.690 where: short stacking energy: -224.573 Base-Backbone interact. energy: -1.282 local terms energy: -264.254034 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -71.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -768.989424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.989424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.989424 (E_RNA) where: Base-Base interactions energy: -550.654 where: short stacking energy: -215.468 Base-Backbone interact. energy: 4.237 local terms energy: -222.572600 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -52.581 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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -740.387514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.387514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.387514 (E_RNA) where: Base-Base interactions energy: -502.194 where: short stacking energy: -191.842 Base-Backbone interact. energy: -2.453 local terms energy: -235.740589 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -56.028 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: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -687.948291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.948291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.948291 (E_RNA) where: Base-Base interactions energy: -458.264 where: short stacking energy: -198.902 Base-Backbone interact. energy: -0.523 local terms energy: -229.161111 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -566.301600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.301600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.301600 (E_RNA) where: Base-Base interactions energy: -360.228 where: short stacking energy: -176.347 Base-Backbone interact. energy: -1.788 local terms energy: -204.285543 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -605.367292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.367292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367292 (E_RNA) where: Base-Base interactions energy: -394.515 where: short stacking energy: -175.685 Base-Backbone interact. energy: -0.911 local terms energy: -209.940669 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -503.323124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.323124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.323124 (E_RNA) where: Base-Base interactions energy: -310.657 where: short stacking energy: -139.918 Base-Backbone interact. energy: 1.291 local terms energy: -193.956704 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -414.989225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.989225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.989225 (E_RNA) where: Base-Base interactions energy: -255.682 where: short stacking energy: -112.042 Base-Backbone interact. energy: -0.830 local terms energy: -158.476627 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -14.621 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: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -229.534572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.534572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.534572 (E_RNA) where: Base-Base interactions energy: -82.622 where: short stacking energy: -77.901 Base-Backbone interact. energy: 1.025 local terms energy: -147.937138 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -7.436 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: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -221.945713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.945713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.945713 (E_RNA) where: Base-Base interactions energy: -76.734 where: short stacking energy: -73.003 Base-Backbone interact. energy: -0.821 local terms energy: -144.390251 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -25.512 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: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -770.046390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.046390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.046390 (E_RNA) where: Base-Base interactions energy: -501.728 where: short stacking energy: -233.360 Base-Backbone interact. energy: -2.321 local terms energy: -265.997555 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -79.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -755.015205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.015205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.015205 (E_RNA) where: Base-Base interactions energy: -532.437 where: short stacking energy: -199.584 Base-Backbone interact. energy: 2.037 local terms energy: -224.615416 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -46.645 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: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -740.006408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.006408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.006408 (E_RNA) where: Base-Base interactions energy: -517.118 where: short stacking energy: -201.258 Base-Backbone interact. energy: -1.148 local terms energy: -221.741256 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -663.080716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.080716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.080716 (E_RNA) where: Base-Base interactions energy: -453.526 where: short stacking energy: -201.226 Base-Backbone interact. energy: -1.131 local terms energy: -208.423410 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -615.490879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.490879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.490879 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -200.372 Base-Backbone interact. energy: 2.052 local terms energy: -225.894068 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -552.963429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.963429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963429 (E_RNA) where: Base-Base interactions energy: -342.934 where: short stacking energy: -158.437 Base-Backbone interact. energy: -1.253 local terms energy: -208.776505 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -533.842403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.842403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.842403 (E_RNA) where: Base-Base interactions energy: -342.436 where: short stacking energy: -158.531 Base-Backbone interact. energy: -1.089 local terms energy: -190.317073 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -44.770 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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -400.427942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.427942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.427942 (E_RNA) where: Base-Base interactions energy: -246.754 where: short stacking energy: -114.396 Base-Backbone interact. energy: 0.539 local terms energy: -154.213056 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -232.603970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.603970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.603970 (E_RNA) where: Base-Base interactions energy: -85.578 where: short stacking energy: -81.154 Base-Backbone interact. energy: -1.094 local terms energy: -145.931886 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -211.000308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.000308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.000308 (E_RNA) where: Base-Base interactions energy: -66.215 where: short stacking energy: -58.792 Base-Backbone interact. energy: -0.588 local terms energy: -144.197759 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: 2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -773.055471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.055471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.055471 (E_RNA) where: Base-Base interactions energy: -520.562 where: short stacking energy: -250.703 Base-Backbone interact. energy: -1.589 local terms energy: -250.903974 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -75.635 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: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -740.867024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.867024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.867024 (E_RNA) where: Base-Base interactions energy: -505.604 where: short stacking energy: -202.091 Base-Backbone interact. energy: 0.417 local terms energy: -235.680072 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -54.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -742.544416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.544416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.544416 (E_RNA) where: Base-Base interactions energy: -532.529 where: short stacking energy: -189.376 Base-Backbone interact. energy: -0.807 local terms energy: -209.208195 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -682.250112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.250112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.250112 (E_RNA) where: Base-Base interactions energy: -453.263 where: short stacking energy: -192.513 Base-Backbone interact. energy: 0.529 local terms energy: -229.516435 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -53.270 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: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -597.222292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.222292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.222292 (E_RNA) where: Base-Base interactions energy: -393.347 where: short stacking energy: -176.424 Base-Backbone interact. energy: -0.038 local terms energy: -203.836942 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -551.705217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.705217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.705217 (E_RNA) where: Base-Base interactions energy: -348.101 where: short stacking energy: -182.093 Base-Backbone interact. energy: -0.177 local terms energy: -203.427141 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -520.902859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.902859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.902859 (E_RNA) where: Base-Base interactions energy: -333.216 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.599 local terms energy: -187.088689 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -355.393330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.393330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.393330 (E_RNA) where: Base-Base interactions energy: -204.958 where: short stacking energy: -99.321 Base-Backbone interact. energy: -0.368 local terms energy: -150.066979 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -14.651 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: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -226.301676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.301676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.301676 (E_RNA) where: Base-Base interactions energy: -85.711 where: short stacking energy: -62.574 Base-Backbone interact. energy: -0.331 local terms energy: -140.259822 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -24.070 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: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -191.229004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.229004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.229004 (E_RNA) where: Base-Base interactions energy: -65.488 where: short stacking energy: -49.856 Base-Backbone interact. energy: 1.567 local terms energy: -127.308476 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -16.826 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -766.544128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.544128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.544128 (E_RNA) where: Base-Base interactions energy: -503.909 where: short stacking energy: -232.493 Base-Backbone interact. energy: -2.337 local terms energy: -260.298292 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -73.550 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: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -740.775246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.775246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.775246 (E_RNA) where: Base-Base interactions energy: -508.820 where: short stacking energy: -197.800 Base-Backbone interact. energy: -0.616 local terms energy: -231.338939 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -58.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -754.448914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.448914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.448914 (E_RNA) where: Base-Base interactions energy: -541.481 where: short stacking energy: -204.069 Base-Backbone interact. energy: -1.219 local terms energy: -211.748622 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -685.078227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.078227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.078227 (E_RNA) where: Base-Base interactions energy: -460.749 where: short stacking energy: -206.159 Base-Backbone interact. energy: -0.839 local terms energy: -223.490683 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -60.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -608.800318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.800318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.800318 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -181.301 Base-Backbone interact. energy: 1.450 local terms energy: -214.131876 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -538.434746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.434746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.434746 (E_RNA) where: Base-Base interactions energy: -349.890 where: short stacking energy: -170.213 Base-Backbone interact. energy: -1.670 local terms energy: -186.875011 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -47.493 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -550.038288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.038288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.038288 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -163.400 Base-Backbone interact. energy: -2.318 local terms energy: -196.257754 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -38.449 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: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -365.643330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.643330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.643330 (E_RNA) where: Base-Base interactions energy: -209.629 where: short stacking energy: -107.302 Base-Backbone interact. energy: -0.209 local terms energy: -155.804553 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -216.883125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.883125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.883125 (E_RNA) where: Base-Base interactions energy: -92.773 where: short stacking energy: -70.609 Base-Backbone interact. energy: -1.380 local terms energy: -122.729317 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: 3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -227.909335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.909335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.909335 (E_RNA) where: Base-Base interactions energy: -101.640 where: short stacking energy: -72.254 Base-Backbone interact. energy: 0.997 local terms energy: -127.266175 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: 2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -762.138712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.138712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.138712 (E_RNA) where: Base-Base interactions energy: -515.083 where: short stacking energy: -241.492 Base-Backbone interact. energy: -3.067 local terms energy: -243.988877 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -28.832 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: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -759.838709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.838709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.838709 (E_RNA) where: Base-Base interactions energy: -560.871 where: short stacking energy: -212.347 Base-Backbone interact. energy: -0.359 local terms energy: -198.608531 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -729.944452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.944452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.944452 (E_RNA) where: Base-Base interactions energy: -504.657 where: short stacking energy: -212.994 Base-Backbone interact. energy: -1.490 local terms energy: -223.797235 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -683.400588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.400588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.400588 (E_RNA) where: Base-Base interactions energy: -468.847 where: short stacking energy: -224.926 Base-Backbone interact. energy: -0.346 local terms energy: -214.207637 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -59.638 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: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -591.159742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.159742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.159742 (E_RNA) where: Base-Base interactions energy: -387.214 where: short stacking energy: -173.040 Base-Backbone interact. energy: 0.293 local terms energy: -204.238195 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -568.241313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.241313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.241313 (E_RNA) where: Base-Base interactions energy: -382.945 where: short stacking energy: -182.772 Base-Backbone interact. energy: -1.125 local terms energy: -184.171000 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -22.309 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -495.950338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.950338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.950338 (E_RNA) where: Base-Base interactions energy: -324.020 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.031 local terms energy: -171.899552 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -333.675765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.675765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.675765 (E_RNA) where: Base-Base interactions energy: -184.792 where: short stacking energy: -101.369 Base-Backbone interact. energy: -1.245 local terms energy: -147.639091 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -15.321 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -208.013120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.013120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.013120 (E_RNA) where: Base-Base interactions energy: -69.635 where: short stacking energy: -58.647 Base-Backbone interact. energy: -0.961 local terms energy: -137.416214 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: 6.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -214.354338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.354338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.354338 (E_RNA) where: Base-Base interactions energy: -78.667 where: short stacking energy: -71.030 Base-Backbone interact. energy: -0.721 local terms energy: -134.966747 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -802.131147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.131147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.131147 (E_RNA) where: Base-Base interactions energy: -566.447 where: short stacking energy: -222.403 Base-Backbone interact. energy: -2.016 local terms energy: -233.668058 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -54.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -749.380782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.380782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.380782 (E_RNA) where: Base-Base interactions energy: -496.960 where: short stacking energy: -226.033 Base-Backbone interact. energy: -0.971 local terms energy: -251.450225 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -72.462 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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -733.550488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.550488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.550488 (E_RNA) where: Base-Base interactions energy: -511.190 where: short stacking energy: -207.942 Base-Backbone interact. energy: -0.329 local terms energy: -222.032076 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -61.402 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -645.221057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.221057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.221057 (E_RNA) where: Base-Base interactions energy: -426.721 where: short stacking energy: -183.588 Base-Backbone interact. energy: -0.268 local terms energy: -218.232428 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -620.865378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.865378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.865378 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -189.460 Base-Backbone interact. energy: -1.732 local terms energy: -200.685296 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -582.065346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.065346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.065346 (E_RNA) where: Base-Base interactions energy: -382.381 where: short stacking energy: -184.106 Base-Backbone interact. energy: -0.963 local terms energy: -198.721671 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -486.281216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.281216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.281216 (E_RNA) where: Base-Base interactions energy: -304.778 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.517 local terms energy: -180.985802 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -30.215 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: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -327.732856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.732856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.732856 (E_RNA) where: Base-Base interactions energy: -181.246 where: short stacking energy: -99.617 Base-Backbone interact. energy: -1.177 local terms energy: -145.310336 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -241.954227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.954227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.954227 (E_RNA) where: Base-Base interactions energy: -106.465 where: short stacking energy: -76.194 Base-Backbone interact. energy: 1.958 local terms energy: -137.447824 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: 1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -199.145786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.145786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.145786 (E_RNA) where: Base-Base interactions energy: -79.331 where: short stacking energy: -69.201 Base-Backbone interact. energy: -1.177 local terms energy: -118.638259 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -789.919318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.919318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.919318 (E_RNA) where: Base-Base interactions energy: -557.466 where: short stacking energy: -213.126 Base-Backbone interact. energy: -2.425 local terms energy: -230.028425 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -754.680786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.680786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.680786 (E_RNA) where: Base-Base interactions energy: -501.961 where: short stacking energy: -225.513 Base-Backbone interact. energy: -1.262 local terms energy: -251.458155 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -732.859918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.859918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.859918 (E_RNA) where: Base-Base interactions energy: -514.483 where: short stacking energy: -186.813 Base-Backbone interact. energy: -1.870 local terms energy: -216.507469 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -594.886836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886836 (E_RNA) where: Base-Base interactions energy: -407.079 where: short stacking energy: -171.167 Base-Backbone interact. energy: 0.817 local terms energy: -188.624680 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -608.494482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.494482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.494482 (E_RNA) where: Base-Base interactions energy: -408.170 where: short stacking energy: -181.505 Base-Backbone interact. energy: -0.628 local terms energy: -199.696256 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -569.532452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.532452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.532452 (E_RNA) where: Base-Base interactions energy: -362.232 where: short stacking energy: -194.754 Base-Backbone interact. energy: -0.089 local terms energy: -207.211674 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -46.583 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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -496.429226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.429226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.429226 (E_RNA) where: Base-Base interactions energy: -304.645 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.360 local terms energy: -191.424222 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -36.329 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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -318.004665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.004665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.004665 (E_RNA) where: Base-Base interactions energy: -174.483 where: short stacking energy: -112.811 Base-Backbone interact. energy: -0.584 local terms energy: -142.937505 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -11.527 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: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -214.920786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.920786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.920786 (E_RNA) where: Base-Base interactions energy: -75.975 where: short stacking energy: -63.321 Base-Backbone interact. energy: 1.205 local terms energy: -140.151259 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -5.543 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: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -201.972951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.972951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.972951 (E_RNA) where: Base-Base interactions energy: -72.377 where: short stacking energy: -64.187 Base-Backbone interact. energy: -0.314 local terms energy: -129.282165 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: 5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -784.914327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.914327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.914327 (E_RNA) where: Base-Base interactions energy: -541.333 where: short stacking energy: -197.356 Base-Backbone interact. energy: -1.532 local terms energy: -242.049050 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -754.274184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.274184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.274184 (E_RNA) where: Base-Base interactions energy: -512.152 where: short stacking energy: -235.469 Base-Backbone interact. energy: -1.969 local terms energy: -240.153081 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -72.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -748.162633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.162633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.162633 (E_RNA) where: Base-Base interactions energy: -513.015 where: short stacking energy: -199.860 Base-Backbone interact. energy: -2.173 local terms energy: -232.974615 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -61.936 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -623.700360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.700360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.700360 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -186.286 Base-Backbone interact. energy: -0.420 local terms energy: -215.060722 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -627.933608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.933608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.933608 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -182.793 Base-Backbone interact. energy: -0.140 local terms energy: -226.744767 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -571.155282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155282 (E_RNA) where: Base-Base interactions energy: -373.217 where: short stacking energy: -161.531 Base-Backbone interact. energy: -1.077 local terms energy: -196.861220 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -505.968385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.968385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.968385 (E_RNA) where: Base-Base interactions energy: -318.360 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.954 local terms energy: -186.654671 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -41.118 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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -367.785111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.785111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.785111 (E_RNA) where: Base-Base interactions energy: -196.205 where: short stacking energy: -111.806 Base-Backbone interact. energy: -1.092 local terms energy: -170.488262 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -16.272 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: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -279.584782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.584782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.584782 (E_RNA) where: Base-Base interactions energy: -151.775 where: short stacking energy: -78.120 Base-Backbone interact. energy: -0.612 local terms energy: -127.198191 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: 3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -206.871356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.871356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.871356 (E_RNA) where: Base-Base interactions energy: -85.280 where: short stacking energy: -57.644 Base-Backbone interact. energy: 1.312 local terms energy: -122.903250 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -784.979116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.979116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.979116 (E_RNA) where: Base-Base interactions energy: -557.125 where: short stacking energy: -215.362 Base-Backbone interact. energy: -0.191 local terms energy: -227.663169 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -750.257909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.257909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.257909 (E_RNA) where: Base-Base interactions energy: -533.147 where: short stacking energy: -211.000 Base-Backbone interact. energy: 4.666 local terms energy: -221.776623 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -58.198 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: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -752.538282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.538282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.538282 (E_RNA) where: Base-Base interactions energy: -514.340 where: short stacking energy: -232.229 Base-Backbone interact. energy: -0.721 local terms energy: -237.476575 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -65.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -636.305514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.305514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.305514 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -197.529 Base-Backbone interact. energy: -1.241 local terms energy: -221.848698 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -65.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -644.062003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.062003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.062003 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -182.084 Base-Backbone interact. energy: -0.442 local terms energy: -208.586890 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -50.827 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -545.023239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.023239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.023239 (E_RNA) where: Base-Base interactions energy: -344.958 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.422 local terms energy: -199.643189 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -525.809308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.809308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.809308 (E_RNA) where: Base-Base interactions energy: -338.124 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.430 local terms energy: -187.255191 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -350.407954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.407954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.407954 (E_RNA) where: Base-Base interactions energy: -185.579 where: short stacking energy: -105.412 Base-Backbone interact. energy: 0.872 local terms energy: -165.700700 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -22.107 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: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -245.692726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.692726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.692726 (E_RNA) where: Base-Base interactions energy: -103.551 where: short stacking energy: -74.775 Base-Backbone interact. energy: -1.476 local terms energy: -140.665919 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: 1.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -203.693883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.693883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.693883 (E_RNA) where: Base-Base interactions energy: -54.519 where: short stacking energy: -45.899 Base-Backbone interact. energy: 1.542 local terms energy: -150.716349 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -788.604607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.604607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.604607 (E_RNA) where: Base-Base interactions energy: -567.558 where: short stacking energy: -205.639 Base-Backbone interact. energy: -0.277 local terms energy: -220.769600 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -55.036 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -764.144173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.144173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.144173 (E_RNA) where: Base-Base interactions energy: -532.551 where: short stacking energy: -206.063 Base-Backbone interact. energy: -1.279 local terms energy: -230.314384 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -60.399 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: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -724.369527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.369527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.369527 (E_RNA) where: Base-Base interactions energy: -488.666 where: short stacking energy: -231.301 Base-Backbone interact. energy: -0.606 local terms energy: -235.096943 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -605.688846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.688846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.688846 (E_RNA) where: Base-Base interactions energy: -379.863 where: short stacking energy: -176.631 Base-Backbone interact. energy: -1.753 local terms energy: -224.072404 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -662.859842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.859842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.859842 (E_RNA) where: Base-Base interactions energy: -451.550 where: short stacking energy: -192.311 Base-Backbone interact. energy: 0.105 local terms energy: -211.414970 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -542.416056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.416056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.416056 (E_RNA) where: Base-Base interactions energy: -345.130 where: short stacking energy: -176.957 Base-Backbone interact. energy: -0.118 local terms energy: -197.168377 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -49.052 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -554.924390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.924390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.924390 (E_RNA) where: Base-Base interactions energy: -352.597 where: short stacking energy: -153.350 Base-Backbone interact. energy: -1.595 local terms energy: -200.732278 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -349.641841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.641841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.641841 (E_RNA) where: Base-Base interactions energy: -204.221 where: short stacking energy: -112.007 Base-Backbone interact. energy: 2.738 local terms energy: -148.159102 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -230.405379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.405379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.405379 (E_RNA) where: Base-Base interactions energy: -85.101 where: short stacking energy: -76.821 Base-Backbone interact. energy: -0.431 local terms energy: -144.873213 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: 3.117 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: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -196.744114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.744114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.744114 (E_RNA) where: Base-Base interactions energy: -68.663 where: short stacking energy: -56.134 Base-Backbone interact. energy: -0.724 local terms energy: -127.357340 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: 4.250 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: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -793.598031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.598031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.598031 (E_RNA) where: Base-Base interactions energy: -569.228 where: short stacking energy: -208.216 Base-Backbone interact. energy: -3.580 local terms energy: -220.789628 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -49.366 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -780.450408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.450408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.450408 (E_RNA) where: Base-Base interactions energy: -550.915 where: short stacking energy: -209.283 Base-Backbone interact. energy: 0.185 local terms energy: -229.720433 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -724.797915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.797915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.797915 (E_RNA) where: Base-Base interactions energy: -480.859 where: short stacking energy: -235.995 Base-Backbone interact. energy: -0.996 local terms energy: -242.942836 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -68.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -674.349278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.349278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.349278 (E_RNA) where: Base-Base interactions energy: -452.101 where: short stacking energy: -189.176 Base-Backbone interact. energy: -0.618 local terms energy: -221.629860 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -597.129376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.129376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.129376 (E_RNA) where: Base-Base interactions energy: -386.252 where: short stacking energy: -173.866 Base-Backbone interact. energy: -2.142 local terms energy: -208.735450 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -49.421 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: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -558.401564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.401564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.401564 (E_RNA) where: Base-Base interactions energy: -350.636 where: short stacking energy: -164.163 Base-Backbone interact. energy: 0.182 local terms energy: -207.948026 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -20.508 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: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -532.500723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.500723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.500723 (E_RNA) where: Base-Base interactions energy: -342.066 where: short stacking energy: -166.962 Base-Backbone interact. energy: 3.268 local terms energy: -193.702957 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -398.341859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.341859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.341859 (E_RNA) where: Base-Base interactions energy: -237.039 where: short stacking energy: -114.795 Base-Backbone interact. energy: -1.527 local terms energy: -159.775195 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -216.443053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.443053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.443053 (E_RNA) where: Base-Base interactions energy: -87.046 where: short stacking energy: -69.890 Base-Backbone interact. energy: -0.571 local terms energy: -128.825625 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -204.004688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.004688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.004688 (E_RNA) where: Base-Base interactions energy: -56.859 where: short stacking energy: -48.150 Base-Backbone interact. energy: -0.734 local terms energy: -146.411633 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: 6.435 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: 352 Temperature: 0.900000 Total energy: -776.379893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.379893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.379893 (E_RNA) where: Base-Base interactions energy: -550.422 where: short stacking energy: -217.936 Base-Backbone interact. energy: -2.351 local terms energy: -223.606944 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -763.029673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.029673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.029673 (E_RNA) where: Base-Base interactions energy: -539.285 where: short stacking energy: -216.952 Base-Backbone interact. energy: -1.317 local terms energy: -222.427025 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.365 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: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -721.742753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.742753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.742753 (E_RNA) where: Base-Base interactions energy: -480.128 where: short stacking energy: -231.295 Base-Backbone interact. energy: -1.274 local terms energy: -240.341463 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -71.179 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: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -671.004633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.004633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.004633 (E_RNA) where: Base-Base interactions energy: -451.514 where: short stacking energy: -188.869 Base-Backbone interact. energy: -1.097 local terms energy: -218.393665 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -622.759904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.759904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.759904 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -195.529 Base-Backbone interact. energy: -1.407 local terms energy: -216.371793 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -57.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -548.607697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.607697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.607697 (E_RNA) where: Base-Base interactions energy: -359.074 where: short stacking energy: -186.947 Base-Backbone interact. energy: -0.423 local terms energy: -189.110670 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -50.072 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: 352 Temperature: 1.200000 Total energy: -540.169986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.169986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.169986 (E_RNA) where: Base-Base interactions energy: -347.039 where: short stacking energy: -175.191 Base-Backbone interact. energy: -0.760 local terms energy: -192.370728 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -39.662 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -366.244791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.244791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.244791 (E_RNA) where: Base-Base interactions energy: -216.580 where: short stacking energy: -103.536 Base-Backbone interact. energy: -1.072 local terms energy: -148.592221 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -11.086 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: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -227.119373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.119373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.119373 (E_RNA) where: Base-Base interactions energy: -88.166 where: short stacking energy: -52.443 Base-Backbone interact. energy: 0.648 local terms energy: -139.601848 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -0.274 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -242.465474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.465474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.465474 (E_RNA) where: Base-Base interactions energy: -107.604 where: short stacking energy: -61.588 Base-Backbone interact. energy: 0.448 local terms energy: -135.310139 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -779.844574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.844574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.844574 (E_RNA) where: Base-Base interactions energy: -559.643 where: short stacking energy: -204.721 Base-Backbone interact. energy: -0.117 local terms energy: -220.085341 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -43.100 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: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -752.032245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.032245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.032245 (E_RNA) where: Base-Base interactions energy: -496.004 where: short stacking energy: -233.047 Base-Backbone interact. energy: -0.295 local terms energy: -255.732634 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -76.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -753.972583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.972583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.972583 (E_RNA) where: Base-Base interactions energy: -517.076 where: short stacking energy: -202.275 Base-Backbone interact. energy: -1.768 local terms energy: -235.128427 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -62.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -660.035374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.035374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.035374 (E_RNA) where: Base-Base interactions energy: -450.442 where: short stacking energy: -205.546 Base-Backbone interact. energy: -0.665 local terms energy: -208.928623 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -57.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -607.807025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.807025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.807025 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -178.415 Base-Backbone interact. energy: -1.348 local terms energy: -212.179710 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -47.219 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: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -568.689432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.689432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.689432 (E_RNA) where: Base-Base interactions energy: -367.191 where: short stacking energy: -181.901 Base-Backbone interact. energy: -0.568 local terms energy: -200.930258 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -510.248504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.248504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.248504 (E_RNA) where: Base-Base interactions energy: -326.411 where: short stacking energy: -148.831 Base-Backbone interact. energy: -0.741 local terms energy: -183.096691 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -38.126 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -371.876497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.876497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.876497 (E_RNA) where: Base-Base interactions energy: -257.522 where: short stacking energy: -115.551 Base-Backbone interact. energy: -0.835 local terms energy: -113.519041 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -9.458 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: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -260.076009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.076009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.076009 (E_RNA) where: Base-Base interactions energy: -128.926 where: short stacking energy: -75.993 Base-Backbone interact. energy: -1.071 local terms energy: -130.079195 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -193.182048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.182048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.182048 (E_RNA) where: Base-Base interactions energy: -71.724 where: short stacking energy: -67.876 Base-Backbone interact. energy: -0.548 local terms energy: -120.909812 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: 5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -779.531940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.531940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.531940 (E_RNA) where: Base-Base interactions energy: -551.483 where: short stacking energy: -206.629 Base-Backbone interact. energy: 3.729 local terms energy: -231.777927 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -752.761069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.761069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.761069 (E_RNA) where: Base-Base interactions energy: -524.982 where: short stacking energy: -226.091 Base-Backbone interact. energy: -0.800 local terms energy: -226.978878 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -728.677672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.677672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.677672 (E_RNA) where: Base-Base interactions energy: -506.642 where: short stacking energy: -206.866 Base-Backbone interact. energy: -0.548 local terms energy: -221.487976 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -56.234 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: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -700.614644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.614644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.614644 (E_RNA) where: Base-Base interactions energy: -470.380 where: short stacking energy: -214.756 Base-Backbone interact. energy: -0.434 local terms energy: -229.801325 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -61.241 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -613.573216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.573216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.573216 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -189.568 Base-Backbone interact. energy: -0.295 local terms energy: -219.069564 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -37.190 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: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -547.103268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.103268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.103268 (E_RNA) where: Base-Base interactions energy: -360.978 where: short stacking energy: -179.123 Base-Backbone interact. energy: -1.269 local terms energy: -184.856304 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -46.211 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: 354 Temperature: 1.200000 Total energy: -511.443038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.443038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.443038 (E_RNA) where: Base-Base interactions energy: -319.497 where: short stacking energy: -161.141 Base-Backbone interact. energy: 0.119 local terms energy: -192.065226 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -39.537 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: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -422.372087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.372087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.372087 (E_RNA) where: Base-Base interactions energy: -272.189 where: short stacking energy: -114.465 Base-Backbone interact. energy: -0.512 local terms energy: -149.670483 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -257.478968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.478968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.478968 (E_RNA) where: Base-Base interactions energy: -116.165 where: short stacking energy: -78.214 Base-Backbone interact. energy: -0.735 local terms energy: -140.579046 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: 1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -190.260892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.260892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.260892 (E_RNA) where: Base-Base interactions energy: -86.545 where: short stacking energy: -59.057 Base-Backbone interact. energy: 0.062 local terms energy: -103.777589 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -776.109897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.109897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.109897 (E_RNA) where: Base-Base interactions energy: -540.689 where: short stacking energy: -207.020 Base-Backbone interact. energy: -0.652 local terms energy: -234.769523 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -49.620 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: 355 Temperature: 0.950000 Total energy: -759.609589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.609589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.609589 (E_RNA) where: Base-Base interactions energy: -508.154 where: short stacking energy: -227.799 Base-Backbone interact. energy: -1.544 local terms energy: -249.911805 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -67.820 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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -733.733817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.733817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.733817 (E_RNA) where: Base-Base interactions energy: -501.874 where: short stacking energy: -204.612 Base-Backbone interact. energy: 0.355 local terms energy: -232.215177 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -61.464 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: 355 Temperature: 1.050000 Total energy: -691.268989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.268989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.268989 (E_RNA) where: Base-Base interactions energy: -471.965 where: short stacking energy: -206.462 Base-Backbone interact. energy: -1.705 local terms energy: -217.598998 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -67.090 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -630.545442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.545442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.545442 (E_RNA) where: Base-Base interactions energy: -401.826 where: short stacking energy: -187.649 Base-Backbone interact. energy: -2.171 local terms energy: -226.547914 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -515.328991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.328991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.328991 (E_RNA) where: Base-Base interactions energy: -323.397 where: short stacking energy: -150.285 Base-Backbone interact. energy: 2.135 local terms energy: -194.066225 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -36.887 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: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -491.125371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.125371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.125371 (E_RNA) where: Base-Base interactions energy: -298.498 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.149 local terms energy: -192.477852 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -450.475031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.475031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.475031 (E_RNA) where: Base-Base interactions energy: -284.136 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.322 local terms energy: -166.017661 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -19.014 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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -229.573083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.573083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.573083 (E_RNA) where: Base-Base interactions energy: -98.059 where: short stacking energy: -79.706 Base-Backbone interact. energy: 1.998 local terms energy: -133.512084 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -223.968362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.968362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.968362 (E_RNA) where: Base-Base interactions energy: -95.692 where: short stacking energy: -67.808 Base-Backbone interact. energy: 1.056 local terms energy: -129.332827 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: 0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -794.129513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.129513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.129513 (E_RNA) where: Base-Base interactions energy: -564.121 where: short stacking energy: -213.224 Base-Backbone interact. energy: -2.107 local terms energy: -227.901750 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -753.313129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.313129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.313129 (E_RNA) where: Base-Base interactions energy: -503.666 where: short stacking energy: -224.608 Base-Backbone interact. energy: -0.839 local terms energy: -248.808194 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -74.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -735.688789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.688789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.688789 (E_RNA) where: Base-Base interactions energy: -489.801 where: short stacking energy: -222.291 Base-Backbone interact. energy: 0.342 local terms energy: -246.230455 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -68.345 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: 356 Temperature: 1.050000 Total energy: -707.101837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.101837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.101837 (E_RNA) where: Base-Base interactions energy: -483.629 where: short stacking energy: -192.005 Base-Backbone interact. energy: 0.712 local terms energy: -224.184734 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -56.704 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: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -612.613797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.613797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.613797 (E_RNA) where: Base-Base interactions energy: -405.559 where: short stacking energy: -182.711 Base-Backbone interact. energy: -0.566 local terms energy: -206.488932 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -48.394 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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -529.100299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.100299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.100299 (E_RNA) where: Base-Base interactions energy: -331.366 where: short stacking energy: -161.244 Base-Backbone interact. energy: -1.406 local terms energy: -196.328519 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -484.643197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.643197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.643197 (E_RNA) where: Base-Base interactions energy: -291.740 where: short stacking energy: -134.504 Base-Backbone interact. energy: -1.453 local terms energy: -191.449943 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -33.738 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: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -475.754225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.754225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.754225 (E_RNA) where: Base-Base interactions energy: -294.594 where: short stacking energy: -148.145 Base-Backbone interact. energy: -1.460 local terms energy: -179.699644 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -217.070833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.070833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.070833 (E_RNA) where: Base-Base interactions energy: -78.748 where: short stacking energy: -61.531 Base-Backbone interact. energy: 1.784 local terms energy: -140.106912 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: 1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -189.848644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.848644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.848644 (E_RNA) where: Base-Base interactions energy: -76.607 where: short stacking energy: -57.784 Base-Backbone interact. energy: 0.312 local terms energy: -113.553038 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: 8.099 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: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -786.538928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.538928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.538928 (E_RNA) where: Base-Base interactions energy: -556.767 where: short stacking energy: -195.428 Base-Backbone interact. energy: 0.230 local terms energy: -230.002235 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -751.151453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.151453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.151453 (E_RNA) where: Base-Base interactions energy: -491.371 where: short stacking energy: -230.790 Base-Backbone interact. energy: -1.624 local terms energy: -258.155965 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -69.587 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: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -729.409939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.409939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.409939 (E_RNA) where: Base-Base interactions energy: -493.358 where: short stacking energy: -227.890 Base-Backbone interact. energy: -2.073 local terms energy: -233.978242 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -69.630 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: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -705.299219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.299219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.299219 (E_RNA) where: Base-Base interactions energy: -505.816 where: short stacking energy: -204.985 Base-Backbone interact. energy: -1.333 local terms energy: -198.150358 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -611.856177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.856177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.856177 (E_RNA) where: Base-Base interactions energy: -386.688 where: short stacking energy: -168.103 Base-Backbone interact. energy: -1.576 local terms energy: -223.592430 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -518.789574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.789574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.789574 (E_RNA) where: Base-Base interactions energy: -329.786 where: short stacking energy: -175.748 Base-Backbone interact. energy: -0.347 local terms energy: -188.656461 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -531.160579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.160579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.160579 (E_RNA) where: Base-Base interactions energy: -339.536 where: short stacking energy: -163.378 Base-Backbone interact. energy: -1.464 local terms energy: -190.160367 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -479.948008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.948008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.948008 (E_RNA) where: Base-Base interactions energy: -306.591 where: short stacking energy: -153.072 Base-Backbone interact. energy: 0.286 local terms energy: -173.643391 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -209.381138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.381138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.381138 (E_RNA) where: Base-Base interactions energy: -75.370 where: short stacking energy: -68.450 Base-Backbone interact. energy: -2.434 local terms energy: -131.577561 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -208.709708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.709708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.709708 (E_RNA) where: Base-Base interactions energy: -83.669 where: short stacking energy: -56.410 Base-Backbone interact. energy: 0.849 local terms energy: -125.889878 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: 11.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -800.649931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.649931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.649931 (E_RNA) where: Base-Base interactions energy: -574.405 where: short stacking energy: -212.254 Base-Backbone interact. energy: -0.536 local terms energy: -225.708922 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -726.264235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.264235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.264235 (E_RNA) where: Base-Base interactions energy: -492.695 where: short stacking energy: -218.204 Base-Backbone interact. energy: -0.412 local terms energy: -233.156828 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -65.134 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -731.323271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.323271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.323271 (E_RNA) where: Base-Base interactions energy: -485.764 where: short stacking energy: -232.156 Base-Backbone interact. energy: 0.163 local terms energy: -245.722154 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -73.825 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: 358 Temperature: 1.050000 Total energy: -692.157792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.157792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.157792 (E_RNA) where: Base-Base interactions energy: -484.308 where: short stacking energy: -202.100 Base-Backbone interact. energy: 0.294 local terms energy: -208.144562 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -636.251845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.251845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.251845 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -183.309 Base-Backbone interact. energy: -1.620 local terms energy: -231.624248 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -523.241586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.241586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.241586 (E_RNA) where: Base-Base interactions energy: -329.499 where: short stacking energy: -157.701 Base-Backbone interact. energy: -1.322 local terms energy: -192.420842 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -39.447 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: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -508.819447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.819447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.819447 (E_RNA) where: Base-Base interactions energy: -319.254 where: short stacking energy: -157.394 Base-Backbone interact. energy: 2.455 local terms energy: -192.020200 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -500.426952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.426952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.426952 (E_RNA) where: Base-Base interactions energy: -312.923 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.784 local terms energy: -186.719555 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -229.556110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.556110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.556110 (E_RNA) where: Base-Base interactions energy: -82.033 where: short stacking energy: -57.092 Base-Backbone interact. energy: -0.622 local terms energy: -146.901133 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -232.421740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.421740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.421740 (E_RNA) where: Base-Base interactions energy: -103.612 where: short stacking energy: -70.437 Base-Backbone interact. energy: -0.006 local terms energy: -128.804066 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -788.595241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.595241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.595241 (E_RNA) where: Base-Base interactions energy: -561.475 where: short stacking energy: -204.598 Base-Backbone interact. energy: 1.619 local terms energy: -228.738726 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -735.689261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.689261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.689261 (E_RNA) where: Base-Base interactions energy: -502.537 where: short stacking energy: -216.948 Base-Backbone interact. energy: -2.129 local terms energy: -231.022849 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -729.764323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.764323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.764323 (E_RNA) where: Base-Base interactions energy: -477.533 where: short stacking energy: -220.004 Base-Backbone interact. energy: -1.442 local terms energy: -250.789136 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -69.637 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -704.229475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.229475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.229475 (E_RNA) where: Base-Base interactions energy: -502.164 where: short stacking energy: -211.266 Base-Backbone interact. energy: 0.212 local terms energy: -202.277257 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -57.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -618.951716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.951716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.951716 (E_RNA) where: Base-Base interactions energy: -405.789 where: short stacking energy: -179.679 Base-Backbone interact. energy: -1.261 local terms energy: -211.901531 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -29.942 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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -541.499657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.499657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.499657 (E_RNA) where: Base-Base interactions energy: -340.973 where: short stacking energy: -180.624 Base-Backbone interact. energy: -1.097 local terms energy: -199.429741 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -464.542420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.542420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.542420 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -140.830 Base-Backbone interact. energy: -0.629 local terms energy: -178.064437 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -23.474 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -484.592887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.592887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.592887 (E_RNA) where: Base-Base interactions energy: -311.685 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.358 local terms energy: -172.550335 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -45.479 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -213.065723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.065723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.065723 (E_RNA) where: Base-Base interactions energy: -72.862 where: short stacking energy: -66.724 Base-Backbone interact. energy: 1.122 local terms energy: -141.326282 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -222.221676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.221676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.221676 (E_RNA) where: Base-Base interactions energy: -96.094 where: short stacking energy: -62.864 Base-Backbone interact. energy: 1.940 local terms energy: -128.068333 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: 2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -775.331246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.331246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.331246 (E_RNA) where: Base-Base interactions energy: -554.137 where: short stacking energy: -203.529 Base-Backbone interact. energy: -0.525 local terms energy: -220.669359 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -49.751 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -745.445661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.445661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.445661 (E_RNA) where: Base-Base interactions energy: -511.302 where: short stacking energy: -227.487 Base-Backbone interact. energy: 3.152 local terms energy: -237.295429 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -733.691856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.691856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.691856 (E_RNA) where: Base-Base interactions energy: -512.192 where: short stacking energy: -198.779 Base-Backbone interact. energy: 1.025 local terms energy: -222.525460 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -717.318211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.318211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.318211 (E_RNA) where: Base-Base interactions energy: -479.975 where: short stacking energy: -224.976 Base-Backbone interact. energy: 0.644 local terms energy: -237.986878 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -68.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -555.926159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.926159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.926159 (E_RNA) where: Base-Base interactions energy: -353.997 where: short stacking energy: -191.831 Base-Backbone interact. energy: -0.237 local terms energy: -201.692153 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -618.580144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.580144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.580144 (E_RNA) where: Base-Base interactions energy: -403.564 where: short stacking energy: -191.681 Base-Backbone interact. energy: -0.336 local terms energy: -214.680856 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -51.053 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: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -552.490302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.490302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.490302 (E_RNA) where: Base-Base interactions energy: -354.339 where: short stacking energy: -167.576 Base-Backbone interact. energy: 0.606 local terms energy: -198.757165 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -477.455912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.455912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.455912 (E_RNA) where: Base-Base interactions energy: -295.143 where: short stacking energy: -143.198 Base-Backbone interact. energy: 0.108 local terms energy: -182.421432 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -219.573343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.573343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.573343 (E_RNA) where: Base-Base interactions energy: -84.483 where: short stacking energy: -69.349 Base-Backbone interact. energy: -1.051 local terms energy: -134.040032 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -204.031285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.031285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.031285 (E_RNA) where: Base-Base interactions energy: -69.028 where: short stacking energy: -61.356 Base-Backbone interact. energy: -1.022 local terms energy: -133.981473 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: 1.307 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: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -797.130775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.130775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.130775 (E_RNA) where: Base-Base interactions energy: -566.324 where: short stacking energy: -216.257 Base-Backbone interact. energy: 0.071 local terms energy: -230.878062 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -763.202680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.202680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.202680 (E_RNA) where: Base-Base interactions energy: -520.565 where: short stacking energy: -229.457 Base-Backbone interact. energy: -0.592 local terms energy: -242.045811 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -65.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -723.820271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.820271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.820271 (E_RNA) where: Base-Base interactions energy: -486.131 where: short stacking energy: -214.469 Base-Backbone interact. energy: -1.135 local terms energy: -236.554195 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -62.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -698.977195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.977195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.977195 (E_RNA) where: Base-Base interactions energy: -469.250 where: short stacking energy: -221.646 Base-Backbone interact. energy: -0.701 local terms energy: -229.026432 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -67.212 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: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -551.087941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.087941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.087941 (E_RNA) where: Base-Base interactions energy: -341.545 where: short stacking energy: -174.901 Base-Backbone interact. energy: -1.329 local terms energy: -208.213403 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -36.201 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: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -590.853939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.853939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.853939 (E_RNA) where: Base-Base interactions energy: -388.881 where: short stacking energy: -176.921 Base-Backbone interact. energy: 0.989 local terms energy: -202.961927 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -45.256 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: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -556.775434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.775434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.775434 (E_RNA) where: Base-Base interactions energy: -356.627 where: short stacking energy: -164.719 Base-Backbone interact. energy: -1.181 local terms energy: -198.967924 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -450.347620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.347620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.347620 (E_RNA) where: Base-Base interactions energy: -274.457 where: short stacking energy: -126.120 Base-Backbone interact. energy: -1.295 local terms energy: -174.595469 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -293.321945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.321945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.321945 (E_RNA) where: Base-Base interactions energy: -148.306 where: short stacking energy: -88.061 Base-Backbone interact. energy: 1.961 local terms energy: -146.976960 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -202.336006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.336006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.336006 (E_RNA) where: Base-Base interactions energy: -74.609 where: short stacking energy: -75.460 Base-Backbone interact. energy: 2.295 local terms energy: -130.022339 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -795.332873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.332873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.332873 (E_RNA) where: Base-Base interactions energy: -567.148 where: short stacking energy: -213.039 Base-Backbone interact. energy: 0.373 local terms energy: -228.557625 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -765.666799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.666799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.666799 (E_RNA) where: Base-Base interactions energy: -536.231 where: short stacking energy: -205.694 Base-Backbone interact. energy: -0.788 local terms energy: -228.647543 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -52.057 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: 362 Temperature: 1.000000 Total energy: -716.659739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.659739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.659739 (E_RNA) where: Base-Base interactions energy: -476.790 where: short stacking energy: -237.252 Base-Backbone interact. energy: -0.126 local terms energy: -239.743750 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -72.291 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -712.123456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.123456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.123456 (E_RNA) where: Base-Base interactions energy: -468.528 where: short stacking energy: -208.789 Base-Backbone interact. energy: 0.661 local terms energy: -244.257406 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -62.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -631.336703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.336703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.336703 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -202.788 Base-Backbone interact. energy: -2.473 local terms energy: -206.993139 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -541.735289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735289 (E_RNA) where: Base-Base interactions energy: -346.106 where: short stacking energy: -171.238 Base-Backbone interact. energy: -2.620 local terms energy: -193.009146 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -497.365264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.365264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.365264 (E_RNA) where: Base-Base interactions energy: -313.633 where: short stacking energy: -145.704 Base-Backbone interact. energy: -1.914 local terms energy: -181.818457 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -30.853 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -482.899376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.899376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.899376 (E_RNA) where: Base-Base interactions energy: -311.120 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.614 local terms energy: -171.165837 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -255.744751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.744751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.744751 (E_RNA) where: Base-Base interactions energy: -119.471 where: short stacking energy: -66.223 Base-Backbone interact. energy: -0.603 local terms energy: -135.670946 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -5.582 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: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -182.331632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.331632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.331632 (E_RNA) where: Base-Base interactions energy: -52.812 where: short stacking energy: -44.322 Base-Backbone interact. energy: -1.150 local terms energy: -128.369653 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: 6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -773.824370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.824370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.824370 (E_RNA) where: Base-Base interactions energy: -543.511 where: short stacking energy: -211.466 Base-Backbone interact. energy: -1.482 local terms energy: -228.831277 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -48.407 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: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -755.658176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.658176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.658176 (E_RNA) where: Base-Base interactions energy: -537.777 where: short stacking energy: -215.330 Base-Backbone interact. energy: -1.829 local terms energy: -216.052221 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -59.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -722.991228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.991228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.991228 (E_RNA) where: Base-Base interactions energy: -486.142 where: short stacking energy: -216.652 Base-Backbone interact. energy: -1.432 local terms energy: -235.416777 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -64.436 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: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -677.885031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.885031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.885031 (E_RNA) where: Base-Base interactions energy: -468.937 where: short stacking energy: -188.658 Base-Backbone interact. energy: -0.268 local terms energy: -208.680564 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -643.117620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.117620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.117620 (E_RNA) where: Base-Base interactions energy: -428.826 where: short stacking energy: -192.974 Base-Backbone interact. energy: -1.369 local terms energy: -212.922309 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -54.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -539.623904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.623904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.623904 (E_RNA) where: Base-Base interactions energy: -349.632 where: short stacking energy: -155.629 Base-Backbone interact. energy: 2.484 local terms energy: -192.476677 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -30.667 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: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -492.884049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.884049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.884049 (E_RNA) where: Base-Base interactions energy: -313.926 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.216 local terms energy: -178.741582 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -463.563505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.563505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.563505 (E_RNA) where: Base-Base interactions energy: -296.476 where: short stacking energy: -149.233 Base-Backbone interact. energy: -2.382 local terms energy: -164.706383 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -245.259549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.259549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.259549 (E_RNA) where: Base-Base interactions energy: -100.226 where: short stacking energy: -76.967 Base-Backbone interact. energy: -0.859 local terms energy: -144.175029 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -210.651961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.651961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.651961 (E_RNA) where: Base-Base interactions energy: -65.433 where: short stacking energy: -61.985 Base-Backbone interact. energy: -0.299 local terms energy: -144.920593 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -781.879463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.879463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.879463 (E_RNA) where: Base-Base interactions energy: -558.052 where: short stacking energy: -221.470 Base-Backbone interact. energy: -1.526 local terms energy: -222.301808 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -49.867 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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -763.478236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.478236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.478236 (E_RNA) where: Base-Base interactions energy: -529.748 where: short stacking energy: -226.707 Base-Backbone interact. energy: -0.619 local terms energy: -233.111667 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -63.544 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: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -704.174435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.174435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.174435 (E_RNA) where: Base-Base interactions energy: -470.547 where: short stacking energy: -202.600 Base-Backbone interact. energy: -0.748 local terms energy: -232.879145 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -67.946 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: 364 Temperature: 1.050000 Total energy: -672.463235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.463235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.463235 (E_RNA) where: Base-Base interactions energy: -466.697 where: short stacking energy: -205.264 Base-Backbone interact. energy: -0.657 local terms energy: -205.108581 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -640.975810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.975810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.975810 (E_RNA) where: Base-Base interactions energy: -418.630 where: short stacking energy: -191.120 Base-Backbone interact. energy: -0.893 local terms energy: -221.452745 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -55.603 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: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -545.847778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.847778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847778 (E_RNA) where: Base-Base interactions energy: -335.134 where: short stacking energy: -175.081 Base-Backbone interact. energy: 0.540 local terms energy: -211.253649 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -49.982 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: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -516.885399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.885399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.885399 (E_RNA) where: Base-Base interactions energy: -327.696 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.267 local terms energy: -188.922394 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -35.662 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: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -461.362844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.362844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.362844 (E_RNA) where: Base-Base interactions energy: -310.290 where: short stacking energy: -134.003 Base-Backbone interact. energy: 1.938 local terms energy: -153.011597 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -227.126110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.126110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.126110 (E_RNA) where: Base-Base interactions energy: -79.858 where: short stacking energy: -68.857 Base-Backbone interact. energy: 0.287 local terms energy: -147.555263 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -220.495559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.495559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.495559 (E_RNA) where: Base-Base interactions energy: -90.889 where: short stacking energy: -85.626 Base-Backbone interact. energy: 0.430 local terms energy: -130.036964 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -782.240504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.240504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.240504 (E_RNA) where: Base-Base interactions energy: -540.117 where: short stacking energy: -202.770 Base-Backbone interact. energy: 0.740 local terms energy: -242.863225 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -759.526985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.526985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.526985 (E_RNA) where: Base-Base interactions energy: -529.552 where: short stacking energy: -220.973 Base-Backbone interact. energy: 0.342 local terms energy: -230.317575 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -34.800 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -719.504811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.504811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.504811 (E_RNA) where: Base-Base interactions energy: -465.813 where: short stacking energy: -212.592 Base-Backbone interact. energy: -0.213 local terms energy: -253.478624 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -69.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -676.304819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.304819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.304819 (E_RNA) where: Base-Base interactions energy: -454.984 where: short stacking energy: -205.333 Base-Backbone interact. energy: -0.618 local terms energy: -220.702530 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -61.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -629.357178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.357178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.357178 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -162.100 Base-Backbone interact. energy: 1.032 local terms energy: -205.890023 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -560.824909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.824909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824909 (E_RNA) where: Base-Base interactions energy: -366.640 where: short stacking energy: -148.790 Base-Backbone interact. energy: -1.274 local terms energy: -192.911170 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -527.469204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.469204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.469204 (E_RNA) where: Base-Base interactions energy: -344.609 where: short stacking energy: -149.560 Base-Backbone interact. energy: 2.167 local terms energy: -185.027685 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -489.369661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.369661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.369661 (E_RNA) where: Base-Base interactions energy: -307.223 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.633 local terms energy: -181.512716 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -29.592 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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -214.779952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.779952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.779952 (E_RNA) where: Base-Base interactions energy: -68.277 where: short stacking energy: -64.551 Base-Backbone interact. energy: -0.612 local terms energy: -145.891379 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -16.821 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: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -198.780852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.780852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.780852 (E_RNA) where: Base-Base interactions energy: -62.790 where: short stacking energy: -50.504 Base-Backbone interact. energy: -1.317 local terms energy: -134.673641 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -768.225645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.225645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.225645 (E_RNA) where: Base-Base interactions energy: -535.377 where: short stacking energy: -218.394 Base-Backbone interact. energy: -0.809 local terms energy: -232.039533 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -60.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -769.933124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.933124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.933124 (E_RNA) where: Base-Base interactions energy: -533.197 where: short stacking energy: -207.683 Base-Backbone interact. energy: -1.801 local terms energy: -234.934823 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -55.650 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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -722.536872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.536872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.536872 (E_RNA) where: Base-Base interactions energy: -495.261 where: short stacking energy: -216.510 Base-Backbone interact. energy: -1.432 local terms energy: -225.844098 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -67.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -711.466506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.466506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.466506 (E_RNA) where: Base-Base interactions energy: -477.610 where: short stacking energy: -211.970 Base-Backbone interact. energy: -0.719 local terms energy: -233.137639 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -30.274 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: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -594.671234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.671234 (E_RNA) where: Base-Base interactions energy: -380.739 where: short stacking energy: -183.556 Base-Backbone interact. energy: -0.708 local terms energy: -213.224465 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -590.139621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.139621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.139621 (E_RNA) where: Base-Base interactions energy: -389.629 where: short stacking energy: -164.071 Base-Backbone interact. energy: 0.186 local terms energy: -200.697389 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -41.196 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: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -543.541138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.541138 (E_RNA) where: Base-Base interactions energy: -355.723 where: short stacking energy: -170.235 Base-Backbone interact. energy: 0.957 local terms energy: -188.775031 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -483.612278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.612278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.612278 (E_RNA) where: Base-Base interactions energy: -308.919 where: short stacking energy: -149.447 Base-Backbone interact. energy: -1.746 local terms energy: -172.947530 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -40.390 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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -224.853896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.853896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.853896 (E_RNA) where: Base-Base interactions energy: -71.678 where: short stacking energy: -63.169 Base-Backbone interact. energy: 1.139 local terms energy: -154.314424 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -202.075676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.075676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.075676 (E_RNA) where: Base-Base interactions energy: -78.537 where: short stacking energy: -52.064 Base-Backbone interact. energy: 1.807 local terms energy: -125.344860 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: 2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -763.493250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.493250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.493250 (E_RNA) where: Base-Base interactions energy: -520.900 where: short stacking energy: -215.698 Base-Backbone interact. energy: -1.299 local terms energy: -241.294690 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -57.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -762.198021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.198021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.198021 (E_RNA) where: Base-Base interactions energy: -559.673 where: short stacking energy: -204.739 Base-Backbone interact. energy: 1.011 local terms energy: -203.535728 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -730.190328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.190328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.190328 (E_RNA) where: Base-Base interactions energy: -503.531 where: short stacking energy: -231.506 Base-Backbone interact. energy: -2.247 local terms energy: -224.412267 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -64.174 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: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -722.158017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.158017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.158017 (E_RNA) where: Base-Base interactions energy: -488.882 where: short stacking energy: -213.873 Base-Backbone interact. energy: -1.716 local terms energy: -231.559968 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -62.655 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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -598.607156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.607156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.607156 (E_RNA) where: Base-Base interactions energy: -397.872 where: short stacking energy: -190.828 Base-Backbone interact. energy: 0.183 local terms energy: -200.918003 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -597.979981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.979981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.979981 (E_RNA) where: Base-Base interactions energy: -392.565 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.511 local terms energy: -204.904170 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -547.526416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.526416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.526416 (E_RNA) where: Base-Base interactions energy: -352.702 where: short stacking energy: -159.711 Base-Backbone interact. energy: -2.490 local terms energy: -192.334700 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -456.717695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.717695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.717695 (E_RNA) where: Base-Base interactions energy: -275.462 where: short stacking energy: -140.207 Base-Backbone interact. energy: -1.457 local terms energy: -179.798137 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -236.833355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.833355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.833355 (E_RNA) where: Base-Base interactions energy: -113.285 where: short stacking energy: -77.593 Base-Backbone interact. energy: 2.151 local terms energy: -125.699196 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: 2.163 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: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -210.730321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.730321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.730321 (E_RNA) where: Base-Base interactions energy: -82.864 where: short stacking energy: -63.994 Base-Backbone interact. energy: -0.408 local terms energy: -127.458221 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -779.637840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.637840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.637840 (E_RNA) where: Base-Base interactions energy: -557.869 where: short stacking energy: -190.490 Base-Backbone interact. energy: -2.512 local terms energy: -219.257094 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -756.751384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.751384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.751384 (E_RNA) where: Base-Base interactions energy: -516.868 where: short stacking energy: -223.284 Base-Backbone interact. energy: -0.822 local terms energy: -239.061829 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -64.431 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: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -715.638948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.638948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.638948 (E_RNA) where: Base-Base interactions energy: -493.072 where: short stacking energy: -231.069 Base-Backbone interact. energy: -0.123 local terms energy: -222.443979 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -59.426 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -693.400030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.400030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.400030 (E_RNA) where: Base-Base interactions energy: -474.644 where: short stacking energy: -215.184 Base-Backbone interact. energy: 0.137 local terms energy: -218.892060 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -33.091 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: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -626.626148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.626148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.626148 (E_RNA) where: Base-Base interactions energy: -421.097 where: short stacking energy: -195.451 Base-Backbone interact. energy: -0.734 local terms energy: -204.795685 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -582.283094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283094 (E_RNA) where: Base-Base interactions energy: -389.913 where: short stacking energy: -193.482 Base-Backbone interact. energy: -1.647 local terms energy: -190.722409 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -475.959326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.959326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.959326 (E_RNA) where: Base-Base interactions energy: -284.461 where: short stacking energy: -137.844 Base-Backbone interact. energy: -0.905 local terms energy: -190.593571 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -484.984932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.984932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.984932 (E_RNA) where: Base-Base interactions energy: -301.625 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.706 local terms energy: -182.653803 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -210.447953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.447953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.447953 (E_RNA) where: Base-Base interactions energy: -79.890 where: short stacking energy: -56.464 Base-Backbone interact. energy: -0.332 local terms energy: -130.225489 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: 3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -198.185435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.185435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.185435 (E_RNA) where: Base-Base interactions energy: -73.185 where: short stacking energy: -54.830 Base-Backbone interact. energy: -1.273 local terms energy: -123.727653 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: 4.551 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: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -789.187315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.187315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.187315 (E_RNA) where: Base-Base interactions energy: -574.972 where: short stacking energy: -215.955 Base-Backbone interact. energy: 0.217 local terms energy: -214.431889 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -44.199 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: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -748.506235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.506235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.506235 (E_RNA) where: Base-Base interactions energy: -504.114 where: short stacking energy: -226.091 Base-Backbone interact. energy: -0.226 local terms energy: -244.165960 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -743.204094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.204094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.204094 (E_RNA) where: Base-Base interactions energy: -513.844 where: short stacking energy: -203.779 Base-Backbone interact. energy: 2.293 local terms energy: -231.652965 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -60.559 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: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -692.585600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.585600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.585600 (E_RNA) where: Base-Base interactions energy: -461.014 where: short stacking energy: -205.137 Base-Backbone interact. energy: -0.956 local terms energy: -230.615630 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -60.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -660.291136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.291136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.291136 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -199.319 Base-Backbone interact. energy: -0.912 local terms energy: -227.297868 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -59.874 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: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -570.029549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.029549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.029549 (E_RNA) where: Base-Base interactions energy: -353.153 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.433 local terms energy: -216.443378 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -492.652801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.652801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.652801 (E_RNA) where: Base-Base interactions energy: -305.269 where: short stacking energy: -150.801 Base-Backbone interact. energy: 0.030 local terms energy: -187.413389 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -29.923 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: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -417.297760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.297760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.297760 (E_RNA) where: Base-Base interactions energy: -252.073 where: short stacking energy: -132.023 Base-Backbone interact. energy: -0.767 local terms energy: -164.458219 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -275.508294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.508294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.508294 (E_RNA) where: Base-Base interactions energy: -150.162 where: short stacking energy: -71.907 Base-Backbone interact. energy: -0.576 local terms energy: -124.770525 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -200.519913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.519913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.519913 (E_RNA) where: Base-Base interactions energy: -80.518 where: short stacking energy: -69.312 Base-Backbone interact. energy: 0.032 local terms energy: -120.033015 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -19.013 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: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -785.156495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.156495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.156495 (E_RNA) where: Base-Base interactions energy: -551.187 where: short stacking energy: -207.635 Base-Backbone interact. energy: -2.146 local terms energy: -231.823991 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -748.552057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.552057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.552057 (E_RNA) where: Base-Base interactions energy: -514.540 where: short stacking energy: -232.121 Base-Backbone interact. energy: 0.061 local terms energy: -234.072881 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -67.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -750.036650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.036650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.036650 (E_RNA) where: Base-Base interactions energy: -515.369 where: short stacking energy: -193.502 Base-Backbone interact. energy: -0.141 local terms energy: -234.526778 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -60.711 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: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -711.099516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.099516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.099516 (E_RNA) where: Base-Base interactions energy: -461.354 where: short stacking energy: -214.621 Base-Backbone interact. energy: 0.936 local terms energy: -250.682141 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -72.243 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: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -640.396825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.396825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.396825 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -197.846 Base-Backbone interact. energy: -1.269 local terms energy: -211.284510 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -573.381884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.381884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.381884 (E_RNA) where: Base-Base interactions energy: -370.305 where: short stacking energy: -187.539 Base-Backbone interact. energy: 1.373 local terms energy: -204.450577 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -55.118 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -519.199489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.199489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.199489 (E_RNA) where: Base-Base interactions energy: -329.033 where: short stacking energy: -166.166 Base-Backbone interact. energy: 1.651 local terms energy: -191.818227 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -439.640435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.640435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.640435 (E_RNA) where: Base-Base interactions energy: -264.239 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.344 local terms energy: -175.057133 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -27.766 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: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -274.766418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.766418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.766418 (E_RNA) where: Base-Base interactions energy: -152.829 where: short stacking energy: -71.871 Base-Backbone interact. energy: -1.445 local terms energy: -120.491552 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -213.178521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.178521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.178521 (E_RNA) where: Base-Base interactions energy: -79.838 where: short stacking energy: -66.479 Base-Backbone interact. energy: -0.584 local terms energy: -132.755706 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -784.275827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.275827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.275827 (E_RNA) where: Base-Base interactions energy: -568.752 where: short stacking energy: -219.146 Base-Backbone interact. energy: -1.378 local terms energy: -214.146182 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -734.140170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.140170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.140170 (E_RNA) where: Base-Base interactions energy: -497.358 where: short stacking energy: -222.587 Base-Backbone interact. energy: -0.590 local terms energy: -236.192318 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -67.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -713.772199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.772199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.772199 (E_RNA) where: Base-Base interactions energy: -488.778 where: short stacking energy: -206.591 Base-Backbone interact. energy: -1.156 local terms energy: -223.838514 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -695.367107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.367107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.367107 (E_RNA) where: Base-Base interactions energy: -467.017 where: short stacking energy: -212.239 Base-Backbone interact. energy: -1.354 local terms energy: -226.995976 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -620.329822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.329822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.329822 (E_RNA) where: Base-Base interactions energy: -409.454 where: short stacking energy: -192.195 Base-Backbone interact. energy: 0.310 local terms energy: -211.186073 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -487.814293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.814293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.814293 (E_RNA) where: Base-Base interactions energy: -309.356 where: short stacking energy: -136.925 Base-Backbone interact. energy: -0.159 local terms energy: -178.299258 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -24.830 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: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -557.244025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.244025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.244025 (E_RNA) where: Base-Base interactions energy: -358.453 where: short stacking energy: -175.747 Base-Backbone interact. energy: 1.368 local terms energy: -200.159658 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -51.893 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: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -426.763151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.763151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.763151 (E_RNA) where: Base-Base interactions energy: -240.201 where: short stacking energy: -120.173 Base-Backbone interact. energy: -1.080 local terms energy: -185.482357 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -293.839402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.839402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.839402 (E_RNA) where: Base-Base interactions energy: -154.091 where: short stacking energy: -74.472 Base-Backbone interact. energy: 1.982 local terms energy: -141.730659 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -209.092968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.092968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.092968 (E_RNA) where: Base-Base interactions energy: -76.625 where: short stacking energy: -65.515 Base-Backbone interact. energy: 2.558 local terms energy: -135.026553 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -781.756368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.756368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.756368 (E_RNA) where: Base-Base interactions energy: -554.901 where: short stacking energy: -198.052 Base-Backbone interact. energy: -1.254 local terms energy: -225.601469 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -743.551585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.551585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.551585 (E_RNA) where: Base-Base interactions energy: -490.579 where: short stacking energy: -226.285 Base-Backbone interact. energy: -1.249 local terms energy: -251.724116 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -64.795 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: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -738.727033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.727033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.727033 (E_RNA) where: Base-Base interactions energy: -508.048 where: short stacking energy: -226.539 Base-Backbone interact. energy: 2.453 local terms energy: -233.131760 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -67.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -676.401530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.401530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.401530 (E_RNA) where: Base-Base interactions energy: -457.662 where: short stacking energy: -218.988 Base-Backbone interact. energy: -0.535 local terms energy: -218.204918 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -35.681 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: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -631.915403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.915403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.915403 (E_RNA) where: Base-Base interactions energy: -420.324 where: short stacking energy: -185.098 Base-Backbone interact. energy: -1.329 local terms energy: -210.262127 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -536.676930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.676930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.676930 (E_RNA) where: Base-Base interactions energy: -347.207 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.389 local terms energy: -189.080429 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -550.951331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.951331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.951331 (E_RNA) where: Base-Base interactions energy: -342.712 where: short stacking energy: -184.127 Base-Backbone interact. energy: -1.189 local terms energy: -207.049744 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -44.506 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: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -410.176610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.176610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.176610 (E_RNA) where: Base-Base interactions energy: -246.550 where: short stacking energy: -130.158 Base-Backbone interact. energy: -0.339 local terms energy: -163.287112 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -275.540400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.540400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.540400 (E_RNA) where: Base-Base interactions energy: -136.590 where: short stacking energy: -98.743 Base-Backbone interact. energy: -0.774 local terms energy: -138.176012 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -11.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -196.868797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.868797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.868797 (E_RNA) where: Base-Base interactions energy: -67.493 where: short stacking energy: -49.373 Base-Backbone interact. energy: -0.521 local terms energy: -128.854681 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: 5.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -778.216260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.216260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.216260 (E_RNA) where: Base-Base interactions energy: -553.056 where: short stacking energy: -208.660 Base-Backbone interact. energy: -0.818 local terms energy: -224.342800 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -48.094 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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -747.425336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.425336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.425336 (E_RNA) where: Base-Base interactions energy: -504.774 where: short stacking energy: -208.220 Base-Backbone interact. energy: -1.930 local terms energy: -240.720973 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -56.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -722.282417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.282417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.282417 (E_RNA) where: Base-Base interactions energy: -485.805 where: short stacking energy: -220.173 Base-Backbone interact. energy: -0.690 local terms energy: -235.787833 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -68.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -682.594512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.594512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.594512 (E_RNA) where: Base-Base interactions energy: -452.538 where: short stacking energy: -200.662 Base-Backbone interact. energy: -1.105 local terms energy: -228.951548 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -61.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -603.452731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.452731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.452731 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -186.903 Base-Backbone interact. energy: -1.248 local terms energy: -189.585995 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -42.280 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: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -567.555237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.555237 (E_RNA) where: Base-Base interactions energy: -362.406 where: short stacking energy: -165.766 Base-Backbone interact. energy: -3.987 local terms energy: -201.162590 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -45.956 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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -517.743267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.743267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.743267 (E_RNA) where: Base-Base interactions energy: -314.191 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.600 local terms energy: -202.952340 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -41.119 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: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -407.530431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.530431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.530431 (E_RNA) where: Base-Base interactions energy: -243.306 where: short stacking energy: -127.027 Base-Backbone interact. energy: -1.052 local terms energy: -163.171964 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -273.773629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.773629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.773629 (E_RNA) where: Base-Base interactions energy: -133.541 where: short stacking energy: -84.932 Base-Backbone interact. energy: 0.655 local terms energy: -140.887547 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -209.389140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.389140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.389140 (E_RNA) where: Base-Base interactions energy: -71.530 where: short stacking energy: -62.573 Base-Backbone interact. energy: -1.605 local terms energy: -136.254708 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -6.643 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: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -799.768043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.768043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.768043 (E_RNA) where: Base-Base interactions energy: -575.525 where: short stacking energy: -207.447 Base-Backbone interact. energy: -0.927 local terms energy: -223.315369 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -54.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -759.695125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.695125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.695125 (E_RNA) where: Base-Base interactions energy: -520.932 where: short stacking energy: -210.924 Base-Backbone interact. energy: -1.958 local terms energy: -236.805620 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -63.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -720.926323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.926323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.926323 (E_RNA) where: Base-Base interactions energy: -475.583 where: short stacking energy: -222.132 Base-Backbone interact. energy: -0.640 local terms energy: -244.703258 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -68.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -697.423811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.423811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.423811 (E_RNA) where: Base-Base interactions energy: -462.155 where: short stacking energy: -212.903 Base-Backbone interact. energy: -0.288 local terms energy: -234.980647 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -60.964 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: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -631.912769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.912769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.912769 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -200.278 Base-Backbone interact. energy: -0.443 local terms energy: -214.678195 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -26.471 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: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -561.329034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.329034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.329034 (E_RNA) where: Base-Base interactions energy: -352.539 where: short stacking energy: -173.128 Base-Backbone interact. energy: -0.322 local terms energy: -208.467806 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -47.612 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: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -555.438270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.438270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.438270 (E_RNA) where: Base-Base interactions energy: -354.220 where: short stacking energy: -157.267 Base-Backbone interact. energy: -1.210 local terms energy: -200.007653 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -46.803 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: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -403.985681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.985681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.985681 (E_RNA) where: Base-Base interactions energy: -241.423 where: short stacking energy: -112.463 Base-Backbone interact. energy: -1.879 local terms energy: -160.683905 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -272.457675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.457675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.457675 (E_RNA) where: Base-Base interactions energy: -140.866 where: short stacking energy: -91.344 Base-Backbone interact. energy: 2.127 local terms energy: -133.719027 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -191.970095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.970095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.970095 (E_RNA) where: Base-Base interactions energy: -73.330 where: short stacking energy: -48.108 Base-Backbone interact. energy: 3.702 local terms energy: -122.342083 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -20.865 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: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -778.305734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.305734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.305734 (E_RNA) where: Base-Base interactions energy: -558.341 where: short stacking energy: -215.136 Base-Backbone interact. energy: 2.773 local terms energy: -222.737636 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -54.958 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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -746.701294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.701294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.701294 (E_RNA) where: Base-Base interactions energy: -511.564 where: short stacking energy: -250.193 Base-Backbone interact. energy: -1.772 local terms energy: -233.364977 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -62.013 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: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -758.622566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.622566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.622566 (E_RNA) where: Base-Base interactions energy: -534.200 where: short stacking energy: -226.969 Base-Backbone interact. energy: -0.523 local terms energy: -223.899157 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -66.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -643.824550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.824550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.824550 (E_RNA) where: Base-Base interactions energy: -409.815 where: short stacking energy: -202.973 Base-Backbone interact. energy: -0.289 local terms energy: -233.720624 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -56.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -683.484240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.484240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.484240 (E_RNA) where: Base-Base interactions energy: -453.730 where: short stacking energy: -209.838 Base-Backbone interact. energy: 0.115 local terms energy: -229.869319 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -563.068768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.068768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.068768 (E_RNA) where: Base-Base interactions energy: -367.532 where: short stacking energy: -169.623 Base-Backbone interact. energy: -1.283 local terms energy: -194.253826 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -517.904766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.904766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.904766 (E_RNA) where: Base-Base interactions energy: -328.915 where: short stacking energy: -150.963 Base-Backbone interact. energy: -1.624 local terms energy: -187.365371 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -451.433714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.433714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.433714 (E_RNA) where: Base-Base interactions energy: -286.319 where: short stacking energy: -145.738 Base-Backbone interact. energy: -1.440 local terms energy: -163.675176 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -32.970 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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -278.483124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.483124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.483124 (E_RNA) where: Base-Base interactions energy: -147.993 where: short stacking energy: -88.185 Base-Backbone interact. energy: -0.802 local terms energy: -129.688741 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -6.643 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: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -195.455643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.455643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.455643 (E_RNA) where: Base-Base interactions energy: -71.510 where: short stacking energy: -63.831 Base-Backbone interact. energy: -0.438 local terms energy: -123.507496 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: 3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -788.026938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.026938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.026938 (E_RNA) where: Base-Base interactions energy: -549.498 where: short stacking energy: -194.236 Base-Backbone interact. energy: -0.823 local terms energy: -237.705610 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -33.984 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: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -745.291262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.291262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.291262 (E_RNA) where: Base-Base interactions energy: -497.422 where: short stacking energy: -230.215 Base-Backbone interact. energy: -2.771 local terms energy: -245.098897 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -66.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -762.239000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.239000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.239000 (E_RNA) where: Base-Base interactions energy: -536.479 where: short stacking energy: -224.955 Base-Backbone interact. energy: -0.988 local terms energy: -224.771663 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -663.717505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.717505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.717505 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -206.514 Base-Backbone interact. energy: -1.146 local terms energy: -236.871559 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -59.940 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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -679.988908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.988908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.988908 (E_RNA) where: Base-Base interactions energy: -449.875 where: short stacking energy: -208.785 Base-Backbone interact. energy: -0.068 local terms energy: -230.046015 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -66.507 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: 376 Temperature: 1.150000 Total energy: -556.025290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.025290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.025290 (E_RNA) where: Base-Base interactions energy: -364.111 where: short stacking energy: -166.993 Base-Backbone interact. energy: -1.155 local terms energy: -190.759902 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -40.858 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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -472.116006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.116006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.116006 (E_RNA) where: Base-Base interactions energy: -299.719 where: short stacking energy: -134.635 Base-Backbone interact. energy: 0.712 local terms energy: -173.109532 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -448.581631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.581631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.581631 (E_RNA) where: Base-Base interactions energy: -272.318 where: short stacking energy: -118.538 Base-Backbone interact. energy: -0.169 local terms energy: -176.094355 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -30.063 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: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -268.096537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.096537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.096537 (E_RNA) where: Base-Base interactions energy: -126.941 where: short stacking energy: -85.872 Base-Backbone interact. energy: -0.050 local terms energy: -141.105733 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -214.573885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.573885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.573885 (E_RNA) where: Base-Base interactions energy: -85.670 where: short stacking energy: -64.958 Base-Backbone interact. energy: -1.190 local terms energy: -127.713751 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: 3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -775.784439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.784439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.784439 (E_RNA) where: Base-Base interactions energy: -552.584 where: short stacking energy: -221.685 Base-Backbone interact. energy: -0.181 local terms energy: -223.019388 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -53.471 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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -792.210491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.210491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.210491 (E_RNA) where: Base-Base interactions energy: -554.873 where: short stacking energy: -220.418 Base-Backbone interact. energy: 1.506 local terms energy: -238.843564 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -65.934 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: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -700.947166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.947166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.947166 (E_RNA) where: Base-Base interactions energy: -478.777 where: short stacking energy: -221.913 Base-Backbone interact. energy: -0.538 local terms energy: -221.632791 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -31.410 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: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -683.689360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.689360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.689360 (E_RNA) where: Base-Base interactions energy: -467.818 where: short stacking energy: -207.024 Base-Backbone interact. energy: -0.921 local terms energy: -214.950598 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -57.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -640.717184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.717184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.717184 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -172.051 Base-Backbone interact. energy: -1.707 local terms energy: -218.435073 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -52.603 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: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -571.215808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.215808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.215808 (E_RNA) where: Base-Base interactions energy: -368.892 where: short stacking energy: -170.010 Base-Backbone interact. energy: 0.147 local terms energy: -202.471014 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -492.379759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.379759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.379759 (E_RNA) where: Base-Base interactions energy: -297.690 where: short stacking energy: -144.742 Base-Backbone interact. energy: -0.407 local terms energy: -194.283032 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -36.824 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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -460.590502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.590502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.590502 (E_RNA) where: Base-Base interactions energy: -297.888 where: short stacking energy: -129.512 Base-Backbone interact. energy: -0.921 local terms energy: -161.781120 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -234.393407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.393407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.393407 (E_RNA) where: Base-Base interactions energy: -102.072 where: short stacking energy: -64.265 Base-Backbone interact. energy: 0.579 local terms energy: -132.900389 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: 2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -203.494536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.494536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.494536 (E_RNA) where: Base-Base interactions energy: -77.016 where: short stacking energy: -51.398 Base-Backbone interact. energy: 1.093 local terms energy: -127.571204 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: 3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -795.055712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.055712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.055712 (E_RNA) where: Base-Base interactions energy: -565.837 where: short stacking energy: -225.114 Base-Backbone interact. energy: -0.971 local terms energy: -228.247891 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -58.235 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -768.805987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.805987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.805987 (E_RNA) where: Base-Base interactions energy: -543.240 where: short stacking energy: -204.241 Base-Backbone interact. energy: 0.182 local terms energy: -225.748109 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -720.623451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.623451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.623451 (E_RNA) where: Base-Base interactions energy: -472.301 where: short stacking energy: -236.095 Base-Backbone interact. energy: -1.072 local terms energy: -247.250601 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -37.138 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: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -701.831284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.831284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.831284 (E_RNA) where: Base-Base interactions energy: -481.860 where: short stacking energy: -225.486 Base-Backbone interact. energy: 0.085 local terms energy: -220.056607 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -58.723 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: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -635.216149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.216149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.216149 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -185.097 Base-Backbone interact. energy: -1.589 local terms energy: -220.723815 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -62.853 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: 378 Temperature: 1.150000 Total energy: -521.213003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.213003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.213003 (E_RNA) where: Base-Base interactions energy: -322.204 where: short stacking energy: -150.637 Base-Backbone interact. energy: -1.318 local terms energy: -197.691021 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -497.265642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.265642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.265642 (E_RNA) where: Base-Base interactions energy: -306.677 where: short stacking energy: -144.032 Base-Backbone interact. energy: -2.299 local terms energy: -188.289755 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -33.987 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: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -407.341684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.341684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.341684 (E_RNA) where: Base-Base interactions energy: -235.229 where: short stacking energy: -120.742 Base-Backbone interact. energy: 2.134 local terms energy: -174.247090 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -214.260696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.260696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.260696 (E_RNA) where: Base-Base interactions energy: -90.175 where: short stacking energy: -82.204 Base-Backbone interact. energy: 0.537 local terms energy: -124.622899 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -199.207004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.207004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.207004 (E_RNA) where: Base-Base interactions energy: -79.938 where: short stacking energy: -55.747 Base-Backbone interact. energy: 2.232 local terms energy: -121.501029 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: 10.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -794.363298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.363298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.363298 (E_RNA) where: Base-Base interactions energy: -548.295 where: short stacking energy: -226.394 Base-Backbone interact. energy: -1.742 local terms energy: -244.325840 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -30.621 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: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -750.297244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.297244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.297244 (E_RNA) where: Base-Base interactions energy: -504.109 where: short stacking energy: -250.766 Base-Backbone interact. energy: -0.644 local terms energy: -245.544383 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -757.431617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.431617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.431617 (E_RNA) where: Base-Base interactions energy: -539.074 where: short stacking energy: -224.146 Base-Backbone interact. energy: -0.808 local terms energy: -217.549646 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -57.179 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: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -698.673098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.673098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.673098 (E_RNA) where: Base-Base interactions energy: -457.833 where: short stacking energy: -207.545 Base-Backbone interact. energy: -2.371 local terms energy: -238.469188 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -60.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -605.162947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.162947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.162947 (E_RNA) where: Base-Base interactions energy: -398.274 where: short stacking energy: -189.508 Base-Backbone interact. energy: -0.205 local terms energy: -206.684546 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -530.145043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.145043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.145043 (E_RNA) where: Base-Base interactions energy: -326.706 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.752 local terms energy: -202.687667 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -43.414 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: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -494.096827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.096827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.096827 (E_RNA) where: Base-Base interactions energy: -325.036 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.451 local terms energy: -168.609498 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -35.458 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: 379 Temperature: 1.250000 Total energy: -418.479719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.479719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.479719 (E_RNA) where: Base-Base interactions energy: -253.289 where: short stacking energy: -134.027 Base-Backbone interact. energy: -1.337 local terms energy: -163.854384 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -226.156669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.156669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.156669 (E_RNA) where: Base-Base interactions energy: -103.270 where: short stacking energy: -73.498 Base-Backbone interact. energy: 0.529 local terms energy: -123.416105 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -216.500636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.500636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.500636 (E_RNA) where: Base-Base interactions energy: -79.156 where: short stacking energy: -71.795 Base-Backbone interact. energy: -0.391 local terms energy: -136.953046 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -808.595263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.595263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.595263 (E_RNA) where: Base-Base interactions energy: -582.682 where: short stacking energy: -234.980 Base-Backbone interact. energy: -2.140 local terms energy: -223.773548 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -25.009 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -739.502006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.502006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.502006 (E_RNA) where: Base-Base interactions energy: -482.686 where: short stacking energy: -220.655 Base-Backbone interact. energy: -0.414 local terms energy: -256.402254 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -769.652027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.652027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.652027 (E_RNA) where: Base-Base interactions energy: -540.736 where: short stacking energy: -211.505 Base-Backbone interact. energy: -2.954 local terms energy: -225.961779 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -55.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -682.891497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.891497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.891497 (E_RNA) where: Base-Base interactions energy: -455.935 where: short stacking energy: -198.525 Base-Backbone interact. energy: -0.271 local terms energy: -226.685867 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -628.476135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.476135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.476135 (E_RNA) where: Base-Base interactions energy: -415.029 where: short stacking energy: -199.620 Base-Backbone interact. energy: -0.666 local terms energy: -212.780470 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -54.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -542.936214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.936214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936214 (E_RNA) where: Base-Base interactions energy: -340.750 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.771 local terms energy: -201.415121 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -489.830795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.830795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.830795 (E_RNA) where: Base-Base interactions energy: -305.988 where: short stacking energy: -136.007 Base-Backbone interact. energy: -1.148 local terms energy: -182.694943 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -32.420 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: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -417.749094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.749094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.749094 (E_RNA) where: Base-Base interactions energy: -236.346 where: short stacking energy: -109.709 Base-Backbone interact. energy: 0.438 local terms energy: -181.840705 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -20.771 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: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -243.662419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.662419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.662419 (E_RNA) where: Base-Base interactions energy: -93.694 where: short stacking energy: -81.165 Base-Backbone interact. energy: -0.577 local terms energy: -149.391056 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -213.893364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.893364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.893364 (E_RNA) where: Base-Base interactions energy: -88.208 where: short stacking energy: -68.145 Base-Backbone interact. energy: -0.104 local terms energy: -125.580902 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: 5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -808.739233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.739233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.739233 (E_RNA) where: Base-Base interactions energy: -560.547 where: short stacking energy: -228.947 Base-Backbone interact. energy: -0.926 local terms energy: -247.267077 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -66.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -771.475391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.475391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.475391 (E_RNA) where: Base-Base interactions energy: -544.614 where: short stacking energy: -202.017 Base-Backbone interact. energy: -2.062 local terms energy: -224.799077 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -32.022 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: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -737.696664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.696664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.696664 (E_RNA) where: Base-Base interactions energy: -500.005 where: short stacking energy: -221.491 Base-Backbone interact. energy: -0.406 local terms energy: -237.284963 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -70.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -650.603960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.603960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.603960 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -180.921 Base-Backbone interact. energy: -1.665 local terms energy: -217.303535 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -624.633686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.633686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.633686 (E_RNA) where: Base-Base interactions energy: -415.496 where: short stacking energy: -183.566 Base-Backbone interact. energy: 1.101 local terms energy: -210.237951 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -526.846770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.846770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.846770 (E_RNA) where: Base-Base interactions energy: -330.094 where: short stacking energy: -156.599 Base-Backbone interact. energy: -1.658 local terms energy: -195.094714 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -39.160 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -517.107131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.107131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.107131 (E_RNA) where: Base-Base interactions energy: -327.435 where: short stacking energy: -137.288 Base-Backbone interact. energy: -0.273 local terms energy: -189.398503 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -412.661304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.661304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.661304 (E_RNA) where: Base-Base interactions energy: -255.217 where: short stacking energy: -131.274 Base-Backbone interact. energy: -0.792 local terms energy: -156.652307 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -9.231 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: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -229.533438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.533438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.533438 (E_RNA) where: Base-Base interactions energy: -84.928 where: short stacking energy: -82.745 Base-Backbone interact. energy: -0.330 local terms energy: -144.274901 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -213.350625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.350625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.350625 (E_RNA) where: Base-Base interactions energy: -66.698 where: short stacking energy: -59.832 Base-Backbone interact. energy: 0.391 local terms energy: -147.044100 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: 1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -799.197020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.197020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.197020 (E_RNA) where: Base-Base interactions energy: -549.734 where: short stacking energy: -224.445 Base-Backbone interact. energy: -1.469 local terms energy: -247.994138 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -66.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -777.280896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.280896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.280896 (E_RNA) where: Base-Base interactions energy: -541.505 where: short stacking energy: -201.932 Base-Backbone interact. energy: -0.868 local terms energy: -234.907366 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -732.412527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.412527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.412527 (E_RNA) where: Base-Base interactions energy: -504.802 where: short stacking energy: -232.581 Base-Backbone interact. energy: -0.835 local terms energy: -226.775647 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -27.727 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: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -689.118154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.118154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.118154 (E_RNA) where: Base-Base interactions energy: -451.818 where: short stacking energy: -208.797 Base-Backbone interact. energy: -0.931 local terms energy: -236.369813 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -62.565 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: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -532.647541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.647541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.647541 (E_RNA) where: Base-Base interactions energy: -328.094 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.696 local terms energy: -203.857445 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -612.352797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.352797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.352797 (E_RNA) where: Base-Base interactions energy: -414.753 where: short stacking energy: -184.477 Base-Backbone interact. energy: -1.874 local terms energy: -195.725919 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -47.587 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -518.403699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.403699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.403699 (E_RNA) where: Base-Base interactions energy: -319.013 where: short stacking energy: -154.173 Base-Backbone interact. energy: -1.126 local terms energy: -198.264150 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -400.483162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.483162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.483162 (E_RNA) where: Base-Base interactions energy: -245.787 where: short stacking energy: -122.380 Base-Backbone interact. energy: -0.605 local terms energy: -154.091353 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -18.578 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: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -231.032568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.032568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.032568 (E_RNA) where: Base-Base interactions energy: -98.589 where: short stacking energy: -85.849 Base-Backbone interact. energy: -1.917 local terms energy: -130.526356 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -203.906674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.906674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.906674 (E_RNA) where: Base-Base interactions energy: -70.100 where: short stacking energy: -64.264 Base-Backbone interact. energy: -0.169 local terms energy: -133.638170 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -14.784 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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -770.332462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.332462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.332462 (E_RNA) where: Base-Base interactions energy: -537.571 where: short stacking energy: -217.154 Base-Backbone interact. energy: -0.307 local terms energy: -232.455011 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -62.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -767.110364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.110364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.110364 (E_RNA) where: Base-Base interactions energy: -540.961 where: short stacking energy: -203.225 Base-Backbone interact. energy: -0.114 local terms energy: -226.035109 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -718.941659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.941659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.941659 (E_RNA) where: Base-Base interactions energy: -479.578 where: short stacking energy: -231.800 Base-Backbone interact. energy: 0.095 local terms energy: -239.459204 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -67.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -705.425003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.425003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.425003 (E_RNA) where: Base-Base interactions energy: -486.297 where: short stacking energy: -230.679 Base-Backbone interact. energy: -1.386 local terms energy: -217.741649 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -69.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -549.841481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.841481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.841481 (E_RNA) where: Base-Base interactions energy: -368.647 where: short stacking energy: -156.710 Base-Backbone interact. energy: -2.197 local terms energy: -178.997522 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -610.896768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.896768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.896768 (E_RNA) where: Base-Base interactions energy: -420.378 where: short stacking energy: -184.657 Base-Backbone interact. energy: 0.330 local terms energy: -190.848530 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -495.231813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.231813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.231813 (E_RNA) where: Base-Base interactions energy: -335.608 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.227 local terms energy: -159.397307 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -359.992990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.992990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.992990 (E_RNA) where: Base-Base interactions energy: -210.409 where: short stacking energy: -111.058 Base-Backbone interact. energy: -0.328 local terms energy: -149.255216 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -6.928 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: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -231.867560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.867560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.867560 (E_RNA) where: Base-Base interactions energy: -66.143 where: short stacking energy: -52.856 Base-Backbone interact. energy: -0.602 local terms energy: -165.122268 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -206.619903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.619903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.619903 (E_RNA) where: Base-Base interactions energy: -89.057 where: short stacking energy: -74.328 Base-Backbone interact. energy: -0.641 local terms energy: -116.922348 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -778.244782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.244782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.244782 (E_RNA) where: Base-Base interactions energy: -542.922 where: short stacking energy: -226.059 Base-Backbone interact. energy: 0.507 local terms energy: -235.830180 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -758.273543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.273543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.273543 (E_RNA) where: Base-Base interactions energy: -538.623 where: short stacking energy: -199.845 Base-Backbone interact. energy: -2.756 local terms energy: -216.893760 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -44.634 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: 384 Temperature: 1.000000 Total energy: -713.621196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.621196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.621196 (E_RNA) where: Base-Base interactions energy: -469.133 where: short stacking energy: -212.684 Base-Backbone interact. energy: -1.068 local terms energy: -243.420884 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -62.673 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: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -672.551610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.551610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.551610 (E_RNA) where: Base-Base interactions energy: -440.594 where: short stacking energy: -205.860 Base-Backbone interact. energy: 3.761 local terms energy: -235.718695 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -60.220 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: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -661.993234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.993234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.993234 (E_RNA) where: Base-Base interactions energy: -447.738 where: short stacking energy: -198.403 Base-Backbone interact. energy: -1.043 local terms energy: -213.212347 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -529.455850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.455850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.455850 (E_RNA) where: Base-Base interactions energy: -329.489 where: short stacking energy: -147.226 Base-Backbone interact. energy: -0.331 local terms energy: -199.635913 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -504.260979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.260979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.260979 (E_RNA) where: Base-Base interactions energy: -307.550 where: short stacking energy: -142.229 Base-Backbone interact. energy: -0.822 local terms energy: -195.889178 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -387.920275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.920275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.920275 (E_RNA) where: Base-Base interactions energy: -235.150 where: short stacking energy: -126.526 Base-Backbone interact. energy: 1.957 local terms energy: -154.727344 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -231.274679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.274679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.274679 (E_RNA) where: Base-Base interactions energy: -105.872 where: short stacking energy: -79.190 Base-Backbone interact. energy: 1.061 local terms energy: -126.463479 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: 3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -204.422863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.422863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.422863 (E_RNA) where: Base-Base interactions energy: -63.413 where: short stacking energy: -59.142 Base-Backbone interact. energy: 1.708 local terms energy: -142.718267 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -782.136436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.136436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.136436 (E_RNA) where: Base-Base interactions energy: -540.999 where: short stacking energy: -218.105 Base-Backbone interact. energy: -1.067 local terms energy: -240.070798 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -61.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -777.407877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.407877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.407877 (E_RNA) where: Base-Base interactions energy: -545.848 where: short stacking energy: -208.392 Base-Backbone interact. energy: -1.407 local terms energy: -230.153069 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -52.608 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: 385 Temperature: 1.000000 Total energy: -727.542170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.542170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.542170 (E_RNA) where: Base-Base interactions energy: -498.631 where: short stacking energy: -222.477 Base-Backbone interact. energy: 0.130 local terms energy: -229.040350 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -65.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -675.066715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.066715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.066715 (E_RNA) where: Base-Base interactions energy: -451.339 where: short stacking energy: -212.478 Base-Backbone interact. energy: -2.234 local terms energy: -221.494398 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -30.379 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: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -662.586316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.586316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.586316 (E_RNA) where: Base-Base interactions energy: -435.798 where: short stacking energy: -208.797 Base-Backbone interact. energy: -0.492 local terms energy: -226.296127 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -586.603181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.603181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603181 (E_RNA) where: Base-Base interactions energy: -378.654 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.895 local terms energy: -207.053676 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -529.337905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.337905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.337905 (E_RNA) where: Base-Base interactions energy: -339.606 where: short stacking energy: -161.998 Base-Backbone interact. energy: -1.879 local terms energy: -187.852492 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -343.051595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.051595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.051595 (E_RNA) where: Base-Base interactions energy: -199.987 where: short stacking energy: -121.311 Base-Backbone interact. energy: 0.650 local terms energy: -143.714250 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -253.390365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.390365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.390365 (E_RNA) where: Base-Base interactions energy: -109.253 where: short stacking energy: -91.926 Base-Backbone interact. energy: -0.684 local terms energy: -143.453766 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -24.443 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: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -202.752962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.752962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.752962 (E_RNA) where: Base-Base interactions energy: -76.008 where: short stacking energy: -71.398 Base-Backbone interact. energy: -1.034 local terms energy: -125.710970 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: 3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -788.037142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.037142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.037142 (E_RNA) where: Base-Base interactions energy: -556.541 where: short stacking energy: -210.960 Base-Backbone interact. energy: -1.154 local terms energy: -230.342188 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -35.140 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -751.761878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.761878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.761878 (E_RNA) where: Base-Base interactions energy: -529.598 where: short stacking energy: -210.593 Base-Backbone interact. energy: -1.003 local terms energy: -221.161256 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -58.982 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -708.393735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.393735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.393735 (E_RNA) where: Base-Base interactions energy: -465.162 where: short stacking energy: -215.600 Base-Backbone interact. energy: -4.753 local terms energy: -238.478583 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -65.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -692.951741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.951741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.951741 (E_RNA) where: Base-Base interactions energy: -467.991 where: short stacking energy: -208.744 Base-Backbone interact. energy: -1.503 local terms energy: -223.458058 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -61.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -669.863083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.863083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.863083 (E_RNA) where: Base-Base interactions energy: -450.715 where: short stacking energy: -210.696 Base-Backbone interact. energy: -0.693 local terms energy: -218.454667 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -65.238 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: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -613.602696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.602696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.602696 (E_RNA) where: Base-Base interactions energy: -403.885 where: short stacking energy: -206.913 Base-Backbone interact. energy: 0.748 local terms energy: -210.465668 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -60.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -516.536957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.536957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.536957 (E_RNA) where: Base-Base interactions energy: -338.884 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.928 local terms energy: -176.724716 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -360.205073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.205073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.205073 (E_RNA) where: Base-Base interactions energy: -194.908 where: short stacking energy: -110.724 Base-Backbone interact. energy: -0.925 local terms energy: -164.372568 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -11.705 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: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -214.597347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.597347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.597347 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -64.490 Base-Backbone interact. energy: -0.617 local terms energy: -142.789083 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: 3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -211.239060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.239060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.239060 (E_RNA) where: Base-Base interactions energy: -77.733 where: short stacking energy: -73.261 Base-Backbone interact. energy: -0.817 local terms energy: -132.689407 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -791.192648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.192648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.192648 (E_RNA) where: Base-Base interactions energy: -566.288 where: short stacking energy: -219.332 Base-Backbone interact. energy: -2.415 local terms energy: -222.489858 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -53.717 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: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -726.354481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.354481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.354481 (E_RNA) where: Base-Base interactions energy: -485.637 where: short stacking energy: -221.497 Base-Backbone interact. energy: -0.507 local terms energy: -240.211134 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -30.118 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: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -725.960732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.960732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.960732 (E_RNA) where: Base-Base interactions energy: -506.404 where: short stacking energy: -184.054 Base-Backbone interact. energy: 0.396 local terms energy: -219.952110 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -670.265529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.265529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.265529 (E_RNA) where: Base-Base interactions energy: -454.698 where: short stacking energy: -196.121 Base-Backbone interact. energy: -1.167 local terms energy: -214.401262 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -653.505537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.505537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.505537 (E_RNA) where: Base-Base interactions energy: -450.535 where: short stacking energy: -200.531 Base-Backbone interact. energy: 0.262 local terms energy: -203.232538 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -45.003 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: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -614.824273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.824273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.824273 (E_RNA) where: Base-Base interactions energy: -404.280 where: short stacking energy: -197.458 Base-Backbone interact. energy: -0.381 local terms energy: -210.162947 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -56.841 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: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -526.980323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.980323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.980323 (E_RNA) where: Base-Base interactions energy: -332.956 where: short stacking energy: -162.950 Base-Backbone interact. energy: 0.802 local terms energy: -194.827029 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -42.920 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: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -336.504613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.504613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.504613 (E_RNA) where: Base-Base interactions energy: -177.178 where: short stacking energy: -102.715 Base-Backbone interact. energy: -1.202 local terms energy: -158.124617 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -11.078 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: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -219.996709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.996709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.996709 (E_RNA) where: Base-Base interactions energy: -74.318 where: short stacking energy: -69.424 Base-Backbone interact. energy: -0.835 local terms energy: -144.843699 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: 3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -267.353319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.353319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.353319 (E_RNA) where: Base-Base interactions energy: -118.452 where: short stacking energy: -80.281 Base-Backbone interact. energy: -2.312 local terms energy: -146.589981 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -785.525808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.525808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.525808 (E_RNA) where: Base-Base interactions energy: -556.002 where: short stacking energy: -217.685 Base-Backbone interact. energy: 0.174 local terms energy: -229.697207 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -58.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -718.809169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.809169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.809169 (E_RNA) where: Base-Base interactions energy: -491.838 where: short stacking energy: -224.191 Base-Backbone interact. energy: -2.170 local terms energy: -224.801217 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -742.857613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.857613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.857613 (E_RNA) where: Base-Base interactions energy: -519.532 where: short stacking energy: -209.591 Base-Backbone interact. energy: -1.423 local terms energy: -221.901971 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -54.573 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -688.061523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.061523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.061523 (E_RNA) where: Base-Base interactions energy: -477.438 where: short stacking energy: -194.775 Base-Backbone interact. energy: -0.452 local terms energy: -210.171065 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -27.232 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: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -669.691748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.691748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.691748 (E_RNA) where: Base-Base interactions energy: -462.649 where: short stacking energy: -213.296 Base-Backbone interact. energy: -0.790 local terms energy: -206.252755 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -66.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -561.458039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.458039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.458039 (E_RNA) where: Base-Base interactions energy: -365.075 where: short stacking energy: -180.346 Base-Backbone interact. energy: -0.560 local terms energy: -195.822833 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -43.534 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: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -532.275038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.275038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.275038 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.336 local terms energy: -194.044099 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -353.396664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.396664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.396664 (E_RNA) where: Base-Base interactions energy: -194.351 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.453 local terms energy: -158.592991 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -21.520 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: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -254.442571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.442571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.442571 (E_RNA) where: Base-Base interactions energy: -129.857 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.562 local terms energy: -124.023698 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -6.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -196.591647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.591647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.591647 (E_RNA) where: Base-Base interactions energy: -74.178 where: short stacking energy: -63.426 Base-Backbone interact. energy: 1.839 local terms energy: -124.252831 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -799.516046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.516046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.516046 (E_RNA) where: Base-Base interactions energy: -566.255 where: short stacking energy: -213.845 Base-Backbone interact. energy: -1.965 local terms energy: -231.296104 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -52.701 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: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -765.106892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.106892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.106892 (E_RNA) where: Base-Base interactions energy: -529.349 where: short stacking energy: -204.768 Base-Backbone interact. energy: -0.873 local terms energy: -234.884848 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -62.149 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: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -706.399135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.399135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.399135 (E_RNA) where: Base-Base interactions energy: -462.858 where: short stacking energy: -225.773 Base-Backbone interact. energy: -1.774 local terms energy: -241.766537 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -68.312 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: 389 Temperature: 1.050000 Total energy: -677.220074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.220074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.220074 (E_RNA) where: Base-Base interactions energy: -457.607 where: short stacking energy: -199.091 Base-Backbone interact. energy: 0.122 local terms energy: -219.735526 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -55.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -673.434279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.434279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.434279 (E_RNA) where: Base-Base interactions energy: -448.581 where: short stacking energy: -193.539 Base-Backbone interact. energy: -1.560 local terms energy: -223.293747 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -53.307 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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -546.667510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.667510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.667510 (E_RNA) where: Base-Base interactions energy: -346.217 where: short stacking energy: -168.850 Base-Backbone interact. energy: -1.152 local terms energy: -199.298984 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -42.982 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -520.167356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.167356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.167356 (E_RNA) where: Base-Base interactions energy: -342.363 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.744 local terms energy: -177.060117 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -35.928 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: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -360.755562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.755562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.755562 (E_RNA) where: Base-Base interactions energy: -194.834 where: short stacking energy: -108.079 Base-Backbone interact. energy: -0.297 local terms energy: -165.624926 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -223.693521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.693521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.693521 (E_RNA) where: Base-Base interactions energy: -72.238 where: short stacking energy: -69.142 Base-Backbone interact. energy: -0.408 local terms energy: -151.047562 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -5.356 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -206.010340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.010340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.010340 (E_RNA) where: Base-Base interactions energy: -88.507 where: short stacking energy: -68.110 Base-Backbone interact. energy: 3.870 local terms energy: -121.373236 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -21.397 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: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -780.549965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.549965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.549965 (E_RNA) where: Base-Base interactions energy: -544.044 where: short stacking energy: -206.236 Base-Backbone interact. energy: 0.338 local terms energy: -236.843479 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -53.126 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: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -743.475237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.475237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.475237 (E_RNA) where: Base-Base interactions energy: -528.278 where: short stacking energy: -198.595 Base-Backbone interact. energy: -0.516 local terms energy: -214.681494 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -27.747 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: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -698.130059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.130059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.130059 (E_RNA) where: Base-Base interactions energy: -468.334 where: short stacking energy: -203.906 Base-Backbone interact. energy: -1.486 local terms energy: -228.310425 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -60.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -689.782910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.782910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.782910 (E_RNA) where: Base-Base interactions energy: -473.765 where: short stacking energy: -205.675 Base-Backbone interact. energy: -2.256 local terms energy: -213.762189 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -674.386606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.386606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.386606 (E_RNA) where: Base-Base interactions energy: -454.459 where: short stacking energy: -204.662 Base-Backbone interact. energy: -0.042 local terms energy: -219.885333 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -53.209 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: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -548.987843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.987843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.987843 (E_RNA) where: Base-Base interactions energy: -345.149 where: short stacking energy: -165.199 Base-Backbone interact. energy: -2.318 local terms energy: -201.521009 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -46.921 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -524.681971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.681971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.681971 (E_RNA) where: Base-Base interactions energy: -344.069 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.493 local terms energy: -180.120245 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -37.651 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -350.591386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.591386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.591386 (E_RNA) where: Base-Base interactions energy: -195.173 where: short stacking energy: -106.624 Base-Backbone interact. energy: -0.530 local terms energy: -154.888296 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -10.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -217.938392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.938392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.938392 (E_RNA) where: Base-Base interactions energy: -78.717 where: short stacking energy: -78.618 Base-Backbone interact. energy: 0.675 local terms energy: -139.897127 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -205.654613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.654613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.654613 (E_RNA) where: Base-Base interactions energy: -70.248 where: short stacking energy: -64.957 Base-Backbone interact. energy: -0.488 local terms energy: -134.918680 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: 10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -790.104973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.104973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.104973 (E_RNA) where: Base-Base interactions energy: -569.409 where: short stacking energy: -223.041 Base-Backbone interact. energy: 2.733 local terms energy: -223.428488 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -33.846 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: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -762.408053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.408053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.408053 (E_RNA) where: Base-Base interactions energy: -532.820 where: short stacking energy: -208.973 Base-Backbone interact. energy: -0.905 local terms energy: -228.683036 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -59.700 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -703.683962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.683962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.683962 (E_RNA) where: Base-Base interactions energy: -468.514 where: short stacking energy: -222.953 Base-Backbone interact. energy: 1.080 local terms energy: -236.249756 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -65.119 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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -674.722382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.722382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.722382 (E_RNA) where: Base-Base interactions energy: -451.932 where: short stacking energy: -192.676 Base-Backbone interact. energy: -0.569 local terms energy: -222.221410 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -55.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -690.449216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.449216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.449216 (E_RNA) where: Base-Base interactions energy: -463.514 where: short stacking energy: -199.392 Base-Backbone interact. energy: 1.163 local terms energy: -228.097941 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -530.671949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.671949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.671949 (E_RNA) where: Base-Base interactions energy: -355.973 where: short stacking energy: -153.198 Base-Backbone interact. energy: -1.708 local terms energy: -172.990573 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -530.741178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.741178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.741178 (E_RNA) where: Base-Base interactions energy: -336.329 where: short stacking energy: -148.522 Base-Backbone interact. energy: -1.239 local terms energy: -193.172689 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -354.088221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.088221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.088221 (E_RNA) where: Base-Base interactions energy: -190.533 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.422 local terms energy: -163.133403 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -23.227 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: 391 Temperature: 1.300000 Total energy: -226.621955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.621955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.621955 (E_RNA) where: Base-Base interactions energy: -93.076 where: short stacking energy: -93.629 Base-Backbone interact. energy: -0.794 local terms energy: -132.751860 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -217.678260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.678260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.678260 (E_RNA) where: Base-Base interactions energy: -80.064 where: short stacking energy: -67.453 Base-Backbone interact. energy: -0.196 local terms energy: -137.419003 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -790.101028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.101028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.101028 (E_RNA) where: Base-Base interactions energy: -564.680 where: short stacking energy: -212.816 Base-Backbone interact. energy: -0.323 local terms energy: -225.097374 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -47.717 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -737.260975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.260975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.260975 (E_RNA) where: Base-Base interactions energy: -518.794 where: short stacking energy: -207.792 Base-Backbone interact. energy: 0.850 local terms energy: -219.317245 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.967 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -702.887686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.887686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.887686 (E_RNA) where: Base-Base interactions energy: -462.101 where: short stacking energy: -225.266 Base-Backbone interact. energy: -1.231 local terms energy: -239.555732 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -32.702 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: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -699.176495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.176495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.176495 (E_RNA) where: Base-Base interactions energy: -466.183 where: short stacking energy: -221.604 Base-Backbone interact. energy: -1.142 local terms energy: -231.851439 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -61.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -653.403108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.403108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.403108 (E_RNA) where: Base-Base interactions energy: -449.707 where: short stacking energy: -204.252 Base-Backbone interact. energy: -1.767 local terms energy: -201.929297 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -55.407 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: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -526.671373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.671373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.671373 (E_RNA) where: Base-Base interactions energy: -336.504 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.672 local terms energy: -189.495317 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -41.603 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -489.201798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.201798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.201798 (E_RNA) where: Base-Base interactions energy: -303.601 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.411 local terms energy: -185.190219 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -342.814250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.814250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.814250 (E_RNA) where: Base-Base interactions energy: -189.989 where: short stacking energy: -98.350 Base-Backbone interact. energy: -1.175 local terms energy: -151.649912 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -9.287 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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -236.173354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.173354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.173354 (E_RNA) where: Base-Base interactions energy: -104.182 where: short stacking energy: -67.942 Base-Backbone interact. energy: -0.811 local terms energy: -131.180561 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: 4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -218.723197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.723197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.723197 (E_RNA) where: Base-Base interactions energy: -77.212 where: short stacking energy: -73.667 Base-Backbone interact. energy: -1.388 local terms energy: -140.122381 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: 3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -790.054213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.054213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.054213 (E_RNA) where: Base-Base interactions energy: -564.213 where: short stacking energy: -212.196 Base-Backbone interact. energy: 0.873 local terms energy: -226.713436 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -49.942 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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -752.598199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.598199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.598199 (E_RNA) where: Base-Base interactions energy: -541.129 where: short stacking energy: -219.493 Base-Backbone interact. energy: -1.050 local terms energy: -210.419376 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -29.796 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: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -720.835368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.835368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.835368 (E_RNA) where: Base-Base interactions energy: -466.113 where: short stacking energy: -226.641 Base-Backbone interact. energy: -3.782 local terms energy: -250.940095 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -35.631 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: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -712.457506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.457506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.457506 (E_RNA) where: Base-Base interactions energy: -470.087 where: short stacking energy: -219.410 Base-Backbone interact. energy: -0.169 local terms energy: -242.201081 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -67.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -681.853766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.853766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.853766 (E_RNA) where: Base-Base interactions energy: -460.181 where: short stacking energy: -221.858 Base-Backbone interact. energy: -0.889 local terms energy: -220.784189 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -544.007106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.007106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.007106 (E_RNA) where: Base-Base interactions energy: -343.837 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.657 local terms energy: -199.513106 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -527.037721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.037721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.037721 (E_RNA) where: Base-Base interactions energy: -335.744 where: short stacking energy: -157.626 Base-Backbone interact. energy: 0.358 local terms energy: -191.651163 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -31.194 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: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -351.211946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.211946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.211946 (E_RNA) where: Base-Base interactions energy: -191.123 where: short stacking energy: -112.075 Base-Backbone interact. energy: -0.943 local terms energy: -159.146433 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -230.183070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.183070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.183070 (E_RNA) where: Base-Base interactions energy: -92.167 where: short stacking energy: -92.167 Base-Backbone interact. energy: 1.443 local terms energy: -139.458823 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -215.118682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.118682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.118682 (E_RNA) where: Base-Base interactions energy: -69.217 where: short stacking energy: -60.954 Base-Backbone interact. energy: -0.300 local terms energy: -145.602593 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -788.919658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.919658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.919658 (E_RNA) where: Base-Base interactions energy: -574.994 where: short stacking energy: -211.783 Base-Backbone interact. energy: -2.130 local terms energy: -211.794825 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -769.667142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.667142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.667142 (E_RNA) where: Base-Base interactions energy: -530.597 where: short stacking energy: -199.578 Base-Backbone interact. energy: -2.465 local terms energy: -236.604568 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -705.344870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.344870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.344870 (E_RNA) where: Base-Base interactions energy: -469.804 where: short stacking energy: -213.951 Base-Backbone interact. energy: -1.458 local terms energy: -234.083063 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -69.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -689.451751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.451751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.451751 (E_RNA) where: Base-Base interactions energy: -476.064 where: short stacking energy: -216.985 Base-Backbone interact. energy: -1.353 local terms energy: -212.035011 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -66.022 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: 394 Temperature: 1.100000 Total energy: -618.346942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.346942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.346942 (E_RNA) where: Base-Base interactions energy: -406.754 where: short stacking energy: -194.656 Base-Backbone interact. energy: -0.455 local terms energy: -211.138398 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -59.265 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: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -543.832827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.832827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.832827 (E_RNA) where: Base-Base interactions energy: -344.825 where: short stacking energy: -173.641 Base-Backbone interact. energy: -1.567 local terms energy: -197.441057 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -506.088340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.088340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.088340 (E_RNA) where: Base-Base interactions energy: -322.593 where: short stacking energy: -148.395 Base-Backbone interact. energy: 0.077 local terms energy: -183.572155 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -358.616558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.616558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.616558 (E_RNA) where: Base-Base interactions energy: -199.751 where: short stacking energy: -126.904 Base-Backbone interact. energy: -0.312 local terms energy: -158.553081 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -228.297037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.297037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.297037 (E_RNA) where: Base-Base interactions energy: -100.695 where: short stacking energy: -71.872 Base-Backbone interact. energy: -1.659 local terms energy: -125.942661 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -210.071880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.071880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.071880 (E_RNA) where: Base-Base interactions energy: -81.567 where: short stacking energy: -73.727 Base-Backbone interact. energy: -0.323 local terms energy: -128.181990 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: 2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -792.767973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.767973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.767973 (E_RNA) where: Base-Base interactions energy: -571.714 where: short stacking energy: -225.741 Base-Backbone interact. energy: 4.010 local terms energy: -225.063450 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -33.455 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: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -759.469240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.469240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.469240 (E_RNA) where: Base-Base interactions energy: -542.951 where: short stacking energy: -213.659 Base-Backbone interact. energy: -0.948 local terms energy: -215.569940 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -59.383 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: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -684.096821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.096821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.096821 (E_RNA) where: Base-Base interactions energy: -452.688 where: short stacking energy: -195.906 Base-Backbone interact. energy: -3.504 local terms energy: -227.904662 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -700.584775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.584775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.584775 (E_RNA) where: Base-Base interactions energy: -463.538 where: short stacking energy: -216.703 Base-Backbone interact. energy: -1.365 local terms energy: -235.680789 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -64.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -644.945274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.945274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.945274 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -200.145 Base-Backbone interact. energy: -1.640 local terms energy: -204.182902 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -59.272 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: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -523.008770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.008770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.008770 (E_RNA) where: Base-Base interactions energy: -343.689 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.055 local terms energy: -179.264900 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -32.346 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: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -521.233434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.233434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.233434 (E_RNA) where: Base-Base interactions energy: -325.370 where: short stacking energy: -142.190 Base-Backbone interact. energy: -1.302 local terms energy: -194.560661 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -340.682538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.682538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.682538 (E_RNA) where: Base-Base interactions energy: -183.418 where: short stacking energy: -99.301 Base-Backbone interact. energy: -0.429 local terms energy: -156.835978 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -9.075 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: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -233.896804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.896804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.896804 (E_RNA) where: Base-Base interactions energy: -107.107 where: short stacking energy: -68.681 Base-Backbone interact. energy: 3.613 local terms energy: -130.402668 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: 4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -210.029532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.029532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.029532 (E_RNA) where: Base-Base interactions energy: -89.449 where: short stacking energy: -58.827 Base-Backbone interact. energy: 0.430 local terms energy: -121.010705 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: 5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -794.133686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.133686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.133686 (E_RNA) where: Base-Base interactions energy: -560.184 where: short stacking energy: -219.280 Base-Backbone interact. energy: -3.577 local terms energy: -230.372557 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -51.082 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: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -766.430297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.430297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.430297 (E_RNA) where: Base-Base interactions energy: -543.074 where: short stacking energy: -221.709 Base-Backbone interact. energy: -1.243 local terms energy: -222.113602 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -57.918 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -693.074253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.074253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.074253 (E_RNA) where: Base-Base interactions energy: -460.500 where: short stacking energy: -207.666 Base-Backbone interact. energy: -1.228 local terms energy: -231.346475 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -673.425224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.425224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.425224 (E_RNA) where: Base-Base interactions energy: -440.929 where: short stacking energy: -206.563 Base-Backbone interact. energy: -0.751 local terms energy: -231.745720 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -60.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -658.316404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.316404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.316404 (E_RNA) where: Base-Base interactions energy: -458.235 where: short stacking energy: -210.816 Base-Backbone interact. energy: -1.076 local terms energy: -199.005640 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -542.128615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.128615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.128615 (E_RNA) where: Base-Base interactions energy: -348.877 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.693 local terms energy: -192.558632 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -43.138 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: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -524.719021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.719021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.719021 (E_RNA) where: Base-Base interactions energy: -337.012 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.504 local terms energy: -187.203680 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -335.046939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.046939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.046939 (E_RNA) where: Base-Base interactions energy: -170.506 where: short stacking energy: -91.227 Base-Backbone interact. energy: 5.230 local terms energy: -169.771416 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -15.235 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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -209.484647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.484647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.484647 (E_RNA) where: Base-Base interactions energy: -90.820 where: short stacking energy: -60.379 Base-Backbone interact. energy: 2.314 local terms energy: -120.978246 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -207.205595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.205595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.205595 (E_RNA) where: Base-Base interactions energy: -80.114 where: short stacking energy: -70.893 Base-Backbone interact. energy: -1.748 local terms energy: -125.344304 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: 5.076 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: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -781.115530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.115530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.115530 (E_RNA) where: Base-Base interactions energy: -558.442 where: short stacking energy: -216.783 Base-Backbone interact. energy: -1.431 local terms energy: -221.242636 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -761.763289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.763289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.763289 (E_RNA) where: Base-Base interactions energy: -531.776 where: short stacking energy: -219.855 Base-Backbone interact. energy: -1.412 local terms energy: -228.575757 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -57.792 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: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -708.895567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.895567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.895567 (E_RNA) where: Base-Base interactions energy: -475.755 where: short stacking energy: -204.046 Base-Backbone interact. energy: -0.632 local terms energy: -232.508842 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -62.624 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -681.382659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.382659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.382659 (E_RNA) where: Base-Base interactions energy: -451.927 where: short stacking energy: -202.148 Base-Backbone interact. energy: 2.678 local terms energy: -232.133630 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -39.972 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: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -639.172200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.172200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.172200 (E_RNA) where: Base-Base interactions energy: -421.753 where: short stacking energy: -177.843 Base-Backbone interact. energy: -2.120 local terms energy: -215.299080 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -47.329 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: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -564.196103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.196103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196103 (E_RNA) where: Base-Base interactions energy: -361.254 where: short stacking energy: -170.917 Base-Backbone interact. energy: -1.847 local terms energy: -201.095611 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -504.827842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.827842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.827842 (E_RNA) where: Base-Base interactions energy: -326.874 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.458 local terms energy: -177.495984 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -357.692247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.692247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.692247 (E_RNA) where: Base-Base interactions energy: -191.539 where: short stacking energy: -114.806 Base-Backbone interact. energy: -0.926 local terms energy: -165.227177 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -216.404389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.404389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.404389 (E_RNA) where: Base-Base interactions energy: -69.405 where: short stacking energy: -57.016 Base-Backbone interact. energy: -0.636 local terms energy: -146.362939 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: 4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -218.988910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.988910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.988910 (E_RNA) where: Base-Base interactions energy: -98.096 where: short stacking energy: -75.747 Base-Backbone interact. energy: 2.155 local terms energy: -123.048163 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -771.104446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.104446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.104446 (E_RNA) where: Base-Base interactions energy: -524.886 where: short stacking energy: -214.460 Base-Backbone interact. energy: -1.987 local terms energy: -244.231745 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -756.514855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.514855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.514855 (E_RNA) where: Base-Base interactions energy: -534.813 where: short stacking energy: -202.133 Base-Backbone interact. energy: 0.606 local terms energy: -222.307847 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -55.149 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -718.189946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.189946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.189946 (E_RNA) where: Base-Base interactions energy: -478.698 where: short stacking energy: -227.295 Base-Backbone interact. energy: -0.930 local terms energy: -238.561585 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -69.267 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: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -682.773460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.773460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.773460 (E_RNA) where: Base-Base interactions energy: -457.136 where: short stacking energy: -206.189 Base-Backbone interact. energy: -1.359 local terms energy: -224.278461 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -25.255 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: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -650.028310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.028310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.028310 (E_RNA) where: Base-Base interactions energy: -446.790 where: short stacking energy: -201.916 Base-Backbone interact. energy: -1.139 local terms energy: -202.099234 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -48.394 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: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -561.492430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.492430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492430 (E_RNA) where: Base-Base interactions energy: -370.071 where: short stacking energy: -163.787 Base-Backbone interact. energy: -2.085 local terms energy: -189.336629 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -32.716 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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -531.350431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.350431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.350431 (E_RNA) where: Base-Base interactions energy: -333.552 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.736 local terms energy: -197.062259 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -44.915 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -354.800662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.800662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.800662 (E_RNA) where: Base-Base interactions energy: -201.329 where: short stacking energy: -110.202 Base-Backbone interact. energy: -0.161 local terms energy: -153.310951 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -218.452697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.452697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.452697 (E_RNA) where: Base-Base interactions energy: -77.180 where: short stacking energy: -61.722 Base-Backbone interact. energy: -1.028 local terms energy: -140.245367 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -209.880824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.880824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.880824 (E_RNA) where: Base-Base interactions energy: -74.530 where: short stacking energy: -61.242 Base-Backbone interact. energy: 1.320 local terms energy: -136.670353 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: 2.314 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: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -777.605394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.605394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.605394 (E_RNA) where: Base-Base interactions energy: -555.956 where: short stacking energy: -229.803 Base-Backbone interact. energy: -0.258 local terms energy: -221.392130 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -59.076 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: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -753.916749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.916749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.916749 (E_RNA) where: Base-Base interactions energy: -543.545 where: short stacking energy: -211.932 Base-Backbone interact. energy: -0.929 local terms energy: -209.442975 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -48.535 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -719.305890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.305890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.305890 (E_RNA) where: Base-Base interactions energy: -478.676 where: short stacking energy: -228.677 Base-Backbone interact. energy: -0.447 local terms energy: -240.182327 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -65.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -692.973288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.973288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.973288 (E_RNA) where: Base-Base interactions energy: -461.564 where: short stacking energy: -217.499 Base-Backbone interact. energy: -1.598 local terms energy: -229.810402 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -58.678 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: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -636.579177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.579177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.579177 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -189.804 Base-Backbone interact. energy: -1.646 local terms energy: -210.296352 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -570.932263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.932263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.932263 (E_RNA) where: Base-Base interactions energy: -379.826 where: short stacking energy: -171.918 Base-Backbone interact. energy: -0.028 local terms energy: -191.077872 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -40.999 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -523.659561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.659561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.659561 (E_RNA) where: Base-Base interactions energy: -349.890 where: short stacking energy: -157.496 Base-Backbone interact. energy: 0.833 local terms energy: -174.602565 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -38.617 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -374.997602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.997602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.997602 (E_RNA) where: Base-Base interactions energy: -226.306 where: short stacking energy: -101.826 Base-Backbone interact. energy: 0.473 local terms energy: -149.164074 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -13.503 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -209.015778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.015778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.015778 (E_RNA) where: Base-Base interactions energy: -72.077 where: short stacking energy: -66.224 Base-Backbone interact. energy: 1.952 local terms energy: -138.890732 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: 3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -197.630165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.630165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.630165 (E_RNA) where: Base-Base interactions energy: -78.911 where: short stacking energy: -74.135 Base-Backbone interact. energy: 3.002 local terms energy: -121.720991 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: 2.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -771.164723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.164723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.164723 (E_RNA) where: Base-Base interactions energy: -534.291 where: short stacking energy: -214.848 Base-Backbone interact. energy: 0.790 local terms energy: -237.663845 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -30.365 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: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -768.085617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.085617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.085617 (E_RNA) where: Base-Base interactions energy: -559.716 where: short stacking energy: -206.459 Base-Backbone interact. energy: -2.442 local terms energy: -205.927599 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -709.755550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.755550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.755550 (E_RNA) where: Base-Base interactions energy: -479.893 where: short stacking energy: -212.492 Base-Backbone interact. energy: 0.135 local terms energy: -229.997825 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -65.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -691.457028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.457028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.457028 (E_RNA) where: Base-Base interactions energy: -462.241 where: short stacking energy: -208.717 Base-Backbone interact. energy: -0.305 local terms energy: -228.911263 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -656.484447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.484447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.484447 (E_RNA) where: Base-Base interactions energy: -443.618 where: short stacking energy: -203.393 Base-Backbone interact. energy: -4.552 local terms energy: -208.315148 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -521.495401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.495401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.495401 (E_RNA) where: Base-Base interactions energy: -333.787 where: short stacking energy: -155.191 Base-Backbone interact. energy: -1.621 local terms energy: -186.087704 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -34.389 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: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -512.220489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.220489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.220489 (E_RNA) where: Base-Base interactions energy: -315.382 where: short stacking energy: -154.128 Base-Backbone interact. energy: -1.996 local terms energy: -194.841929 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -431.461545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.461545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.461545 (E_RNA) where: Base-Base interactions energy: -277.186 where: short stacking energy: -137.479 Base-Backbone interact. energy: 0.134 local terms energy: -154.410097 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -241.010971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.010971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.010971 (E_RNA) where: Base-Base interactions energy: -102.888 where: short stacking energy: -70.019 Base-Backbone interact. energy: -1.276 local terms energy: -136.846459 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -7.140 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: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -201.906302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.906302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.906302 (E_RNA) where: Base-Base interactions energy: -77.397 where: short stacking energy: -66.628 Base-Backbone interact. energy: 6.954 local terms energy: -131.463432 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: 5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -764.456123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.456123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.456123 (E_RNA) where: Base-Base interactions energy: -540.619 where: short stacking energy: -227.950 Base-Backbone interact. energy: -1.768 local terms energy: -222.069399 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -58.383 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -763.637714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.637714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.637714 (E_RNA) where: Base-Base interactions energy: -545.572 where: short stacking energy: -203.129 Base-Backbone interact. energy: 3.775 local terms energy: -221.840781 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -712.525614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.525614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.525614 (E_RNA) where: Base-Base interactions energy: -463.913 where: short stacking energy: -205.303 Base-Backbone interact. energy: -0.149 local terms energy: -248.463475 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -62.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -703.008103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.008103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.008103 (E_RNA) where: Base-Base interactions energy: -469.647 where: short stacking energy: -222.952 Base-Backbone interact. energy: -0.798 local terms energy: -232.563167 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -67.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -670.319925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.319925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.319925 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -203.981 Base-Backbone interact. energy: -0.936 local terms energy: -231.183181 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -541.277123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.277123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.277123 (E_RNA) where: Base-Base interactions energy: -355.046 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.310 local terms energy: -185.920910 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -28.561 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: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -512.666487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.666487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.666487 (E_RNA) where: Base-Base interactions energy: -320.262 where: short stacking energy: -155.986 Base-Backbone interact. energy: 0.045 local terms energy: -192.449307 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -390.424067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.424067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.424067 (E_RNA) where: Base-Base interactions energy: -227.480 where: short stacking energy: -108.330 Base-Backbone interact. energy: 5.232 local terms energy: -168.175620 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -210.629618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.629618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.629618 (E_RNA) where: Base-Base interactions energy: -74.538 where: short stacking energy: -75.011 Base-Backbone interact. energy: -0.573 local terms energy: -135.518894 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -206.359222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.359222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.359222 (E_RNA) where: Base-Base interactions energy: -77.135 where: short stacking energy: -68.640 Base-Backbone interact. energy: 1.870 local terms energy: -131.094270 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -17.998 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: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -785.404445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.404445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.404445 (E_RNA) where: Base-Base interactions energy: -547.554 where: short stacking energy: -215.880 Base-Backbone interact. energy: -1.797 local terms energy: -236.053044 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -33.258 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: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -753.397288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.397288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.397288 (E_RNA) where: Base-Base interactions energy: -535.466 where: short stacking energy: -204.944 Base-Backbone interact. energy: -1.921 local terms energy: -216.010584 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -720.882014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.882014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.882014 (E_RNA) where: Base-Base interactions energy: -479.321 where: short stacking energy: -219.614 Base-Backbone interact. energy: -1.720 local terms energy: -239.841024 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -65.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -690.641530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.641530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.641530 (E_RNA) where: Base-Base interactions energy: -460.711 where: short stacking energy: -202.609 Base-Backbone interact. energy: -0.927 local terms energy: -229.003021 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -61.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -668.776466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.776466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.776466 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -207.398 Base-Backbone interact. energy: -1.932 local terms energy: -225.102269 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -61.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -549.516219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.516219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.516219 (E_RNA) where: Base-Base interactions energy: -347.987 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.250 local terms energy: -201.279280 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -46.387 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: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -497.038868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.038868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.038868 (E_RNA) where: Base-Base interactions energy: -315.333 where: short stacking energy: -148.351 Base-Backbone interact. energy: -0.482 local terms energy: -181.223728 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -355.873280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.873280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.873280 (E_RNA) where: Base-Base interactions energy: -190.965 where: short stacking energy: -100.795 Base-Backbone interact. energy: -0.309 local terms energy: -164.599445 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -253.595217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.595217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.595217 (E_RNA) where: Base-Base interactions energy: -105.340 where: short stacking energy: -84.751 Base-Backbone interact. energy: 1.292 local terms energy: -149.546572 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -206.075987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.075987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.075987 (E_RNA) where: Base-Base interactions energy: -79.920 where: short stacking energy: -71.407 Base-Backbone interact. energy: -1.174 local terms energy: -124.982445 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: 5.975 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: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -790.052978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.052978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.052978 (E_RNA) where: Base-Base interactions energy: -541.589 where: short stacking energy: -219.415 Base-Backbone interact. energy: -0.659 local terms energy: -247.805838 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -62.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -735.812288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.812288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.812288 (E_RNA) where: Base-Base interactions energy: -484.705 where: short stacking energy: -227.108 Base-Backbone interact. energy: -0.892 local terms energy: -250.215270 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -70.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -749.417167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.417167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.417167 (E_RNA) where: Base-Base interactions energy: -537.710 where: short stacking energy: -206.576 Base-Backbone interact. energy: -2.847 local terms energy: -208.859836 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -678.301621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.301621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.301621 (E_RNA) where: Base-Base interactions energy: -464.967 where: short stacking energy: -229.504 Base-Backbone interact. energy: -3.242 local terms energy: -210.092785 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -63.359 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -659.497673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.497673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.497673 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -198.093 Base-Backbone interact. energy: -1.000 local terms energy: -221.297796 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -60.541 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -481.386800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.386800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.386800 (E_RNA) where: Base-Base interactions energy: -301.177 where: short stacking energy: -153.125 Base-Backbone interact. energy: -1.103 local terms energy: -179.106015 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -539.783193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.783193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.783193 (E_RNA) where: Base-Base interactions energy: -345.773 where: short stacking energy: -179.138 Base-Backbone interact. energy: 1.879 local terms energy: -195.888780 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -358.836499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.836499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.836499 (E_RNA) where: Base-Base interactions energy: -211.473 where: short stacking energy: -98.309 Base-Backbone interact. energy: 0.370 local terms energy: -147.733009 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -210.774963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.774963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.774963 (E_RNA) where: Base-Base interactions energy: -77.396 where: short stacking energy: -67.883 Base-Backbone interact. energy: -0.656 local terms energy: -132.723543 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: 4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -200.298692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.298692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.298692 (E_RNA) where: Base-Base interactions energy: -77.599 where: short stacking energy: -53.884 Base-Backbone interact. energy: 0.058 local terms energy: -122.757836 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: 3.503 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: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -776.018643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.018643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.018643 (E_RNA) where: Base-Base interactions energy: -528.176 where: short stacking energy: -218.130 Base-Backbone interact. energy: 0.163 local terms energy: -248.005197 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -60.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -743.586156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.586156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.586156 (E_RNA) where: Base-Base interactions energy: -489.845 where: short stacking energy: -223.984 Base-Backbone interact. energy: -1.519 local terms energy: -252.222450 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -65.346 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -731.184881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.184881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.184881 (E_RNA) where: Base-Base interactions energy: -528.684 where: short stacking energy: -199.134 Base-Backbone interact. energy: -1.187 local terms energy: -201.314098 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -45.481 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: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -675.267328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.267328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.267328 (E_RNA) where: Base-Base interactions energy: -451.277 where: short stacking energy: -211.114 Base-Backbone interact. energy: -1.642 local terms energy: -222.347568 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -18.851 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: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -661.795761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.795761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.795761 (E_RNA) where: Base-Base interactions energy: -445.976 where: short stacking energy: -206.628 Base-Backbone interact. energy: -0.069 local terms energy: -215.751311 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -60.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -460.902837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.902837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.902837 (E_RNA) where: Base-Base interactions energy: -299.778 where: short stacking energy: -144.240 Base-Backbone interact. energy: 1.633 local terms energy: -162.757959 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -541.579679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.579679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.579679 (E_RNA) where: Base-Base interactions energy: -330.495 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.024 local terms energy: -211.060913 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -45.124 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: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -348.290177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.290177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.290177 (E_RNA) where: Base-Base interactions energy: -195.550 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.240 local terms energy: -152.499593 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -231.605510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.605510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.605510 (E_RNA) where: Base-Base interactions energy: -94.138 where: short stacking energy: -85.439 Base-Backbone interact. energy: 0.930 local terms energy: -138.397292 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -188.270278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.270278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.270278 (E_RNA) where: Base-Base interactions energy: -66.622 where: short stacking energy: -58.944 Base-Backbone interact. energy: 0.211 local terms energy: -121.858902 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: 6.695 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: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -772.710452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.710452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.710452 (E_RNA) where: Base-Base interactions energy: -547.547 where: short stacking energy: -215.201 Base-Backbone interact. energy: 4.038 local terms energy: -229.202010 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -724.260046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.260046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.260046 (E_RNA) where: Base-Base interactions energy: -481.275 where: short stacking energy: -229.317 Base-Backbone interact. energy: -1.727 local terms energy: -241.258322 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -740.842275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.842275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.842275 (E_RNA) where: Base-Base interactions energy: -526.598 where: short stacking energy: -200.582 Base-Backbone interact. energy: -1.506 local terms energy: -212.738261 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -699.647298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.647298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.647298 (E_RNA) where: Base-Base interactions energy: -467.190 where: short stacking energy: -203.190 Base-Backbone interact. energy: 1.941 local terms energy: -234.397797 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -68.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -648.611810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.611810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.611810 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -210.848 Base-Backbone interact. energy: -1.409 local terms energy: -214.410950 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -58.469 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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -558.125906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.125906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.125906 (E_RNA) where: Base-Base interactions energy: -337.235 where: short stacking energy: -183.164 Base-Backbone interact. energy: -0.236 local terms energy: -220.655427 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -489.081496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.081496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.081496 (E_RNA) where: Base-Base interactions energy: -323.417 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.906 local terms energy: -164.758724 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -26.681 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: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -368.625380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.625380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.625380 (E_RNA) where: Base-Base interactions energy: -209.169 where: short stacking energy: -129.594 Base-Backbone interact. energy: 2.068 local terms energy: -161.525213 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -207.688232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.688232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.688232 (E_RNA) where: Base-Base interactions energy: -85.064 where: short stacking energy: -53.945 Base-Backbone interact. energy: 3.376 local terms energy: -125.999510 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: 6.790 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: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -192.144209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.144209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.144209 (E_RNA) where: Base-Base interactions energy: -69.262 where: short stacking energy: -48.013 Base-Backbone interact. energy: -1.401 local terms energy: -121.481143 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: 5.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -747.021706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.021706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.021706 (E_RNA) where: Base-Base interactions energy: -497.231 where: short stacking energy: -218.699 Base-Backbone interact. energy: -0.075 local terms energy: -249.715572 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -741.271212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.271212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.271212 (E_RNA) where: Base-Base interactions energy: -514.785 where: short stacking energy: -195.026 Base-Backbone interact. energy: -0.872 local terms energy: -225.614186 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -738.706432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.706432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.706432 (E_RNA) where: Base-Base interactions energy: -524.985 where: short stacking energy: -195.400 Base-Backbone interact. energy: -2.111 local terms energy: -211.610977 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -42.697 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -699.040039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.040039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.040039 (E_RNA) where: Base-Base interactions energy: -472.155 where: short stacking energy: -225.760 Base-Backbone interact. energy: 0.641 local terms energy: -227.525802 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -583.772111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.772111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.772111 (E_RNA) where: Base-Base interactions energy: -372.598 where: short stacking energy: -170.663 Base-Backbone interact. energy: -1.413 local terms energy: -209.761590 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -42.207 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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -609.391816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.391816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.391816 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -195.459 Base-Backbone interact. energy: 0.091 local terms energy: -210.977952 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -56.733 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -503.726585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.726585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.726585 (E_RNA) where: Base-Base interactions energy: -318.091 where: short stacking energy: -142.327 Base-Backbone interact. energy: -1.154 local terms energy: -184.481514 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -28.051 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -341.679938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.679938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.679938 (E_RNA) where: Base-Base interactions energy: -175.588 where: short stacking energy: -100.809 Base-Backbone interact. energy: 0.120 local terms energy: -166.211754 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -22.290 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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -217.666122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.666122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.666122 (E_RNA) where: Base-Base interactions energy: -88.276 where: short stacking energy: -64.072 Base-Backbone interact. energy: 0.595 local terms energy: -129.985583 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: 6.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -211.199636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.199636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.199636 (E_RNA) where: Base-Base interactions energy: -79.977 where: short stacking energy: -52.932 Base-Backbone interact. energy: -1.531 local terms energy: -129.691824 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: 6.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -724.031900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.031900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.031900 (E_RNA) where: Base-Base interactions energy: -484.562 where: short stacking energy: -225.408 Base-Backbone interact. energy: -0.078 local terms energy: -239.391479 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -75.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -761.297531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.297531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.297531 (E_RNA) where: Base-Base interactions energy: -537.665 where: short stacking energy: -220.920 Base-Backbone interact. energy: -1.348 local terms energy: -222.284185 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -736.815708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.815708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.815708 (E_RNA) where: Base-Base interactions energy: -526.588 where: short stacking energy: -202.423 Base-Backbone interact. energy: -2.633 local terms energy: -207.594214 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -44.811 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: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -707.025030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.025030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.025030 (E_RNA) where: Base-Base interactions energy: -489.801 where: short stacking energy: -225.958 Base-Backbone interact. energy: -1.697 local terms energy: -215.526728 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -69.477 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -569.101211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.101211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.101211 (E_RNA) where: Base-Base interactions energy: -360.746 where: short stacking energy: -171.440 Base-Backbone interact. energy: -1.796 local terms energy: -206.559575 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -47.705 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: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -629.905797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.905797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.905797 (E_RNA) where: Base-Base interactions energy: -421.492 where: short stacking energy: -185.617 Base-Backbone interact. energy: -1.195 local terms energy: -207.217906 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -54.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -506.337942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.337942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.337942 (E_RNA) where: Base-Base interactions energy: -308.201 where: short stacking energy: -150.817 Base-Backbone interact. energy: -2.407 local terms energy: -195.730171 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -350.935042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.935042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.935042 (E_RNA) where: Base-Base interactions energy: -191.257 where: short stacking energy: -112.517 Base-Backbone interact. energy: -0.514 local terms energy: -159.164642 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -206.886026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.886026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.886026 (E_RNA) where: Base-Base interactions energy: -72.108 where: short stacking energy: -68.297 Base-Backbone interact. energy: -0.171 local terms energy: -134.607482 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -2.425 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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -208.510680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.510680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.510680 (E_RNA) where: Base-Base interactions energy: -71.892 where: short stacking energy: -70.261 Base-Backbone interact. energy: 1.261 local terms energy: -137.879670 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -755.765883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.765883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.765883 (E_RNA) where: Base-Base interactions energy: -519.876 where: short stacking energy: -215.658 Base-Backbone interact. energy: -1.065 local terms energy: -234.824554 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -62.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -718.575723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.575723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.575723 (E_RNA) where: Base-Base interactions energy: -490.542 where: short stacking energy: -231.177 Base-Backbone interact. energy: -0.198 local terms energy: -227.835505 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -726.957099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.957099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.957099 (E_RNA) where: Base-Base interactions energy: -491.876 where: short stacking energy: -232.023 Base-Backbone interact. energy: -0.845 local terms energy: -234.236128 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -67.383 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: 408 Temperature: 1.050000 Total energy: -728.003763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.003763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.003763 (E_RNA) where: Base-Base interactions energy: -508.598 where: short stacking energy: -198.875 Base-Backbone interact. energy: 0.429 local terms energy: -219.834787 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -652.460685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.460685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.460685 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -211.165 Base-Backbone interact. energy: 3.747 local terms energy: -218.356518 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -58.112 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -565.959139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.959139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.959139 (E_RNA) where: Base-Base interactions energy: -367.198 where: short stacking energy: -170.051 Base-Backbone interact. energy: -2.566 local terms energy: -196.194803 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -495.060162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.060162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.060162 (E_RNA) where: Base-Base interactions energy: -318.754 where: short stacking energy: -137.864 Base-Backbone interact. energy: -0.085 local terms energy: -176.221164 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -360.789918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.789918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.789918 (E_RNA) where: Base-Base interactions energy: -211.324 where: short stacking energy: -110.377 Base-Backbone interact. energy: 2.380 local terms energy: -151.846012 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -233.921440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.921440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.921440 (E_RNA) where: Base-Base interactions energy: -95.131 where: short stacking energy: -73.704 Base-Backbone interact. energy: -0.457 local terms energy: -138.333640 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -198.779556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.779556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.779556 (E_RNA) where: Base-Base interactions energy: -66.521 where: short stacking energy: -60.399 Base-Backbone interact. energy: -0.504 local terms energy: -131.754768 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -791.770580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.770580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.770580 (E_RNA) where: Base-Base interactions energy: -556.626 where: short stacking energy: -228.066 Base-Backbone interact. energy: -1.605 local terms energy: -233.539162 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -65.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -738.655543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.655543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.655543 (E_RNA) where: Base-Base interactions energy: -503.585 where: short stacking energy: -221.031 Base-Backbone interact. energy: -3.416 local terms energy: -231.654927 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -69.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -716.084693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.084693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.084693 (E_RNA) where: Base-Base interactions energy: -478.476 where: short stacking energy: -222.550 Base-Backbone interact. energy: -0.744 local terms energy: -236.865068 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -679.878512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.878512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.878512 (E_RNA) where: Base-Base interactions energy: -448.054 where: short stacking energy: -217.367 Base-Backbone interact. energy: -4.255 local terms energy: -227.569569 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -59.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -667.813500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.813500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.813500 (E_RNA) where: Base-Base interactions energy: -483.155 where: short stacking energy: -189.554 Base-Backbone interact. energy: -0.433 local terms energy: -184.225516 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -556.043530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.043530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.043530 (E_RNA) where: Base-Base interactions energy: -343.408 where: short stacking energy: -180.494 Base-Backbone interact. energy: -1.179 local terms energy: -211.456942 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -44.551 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: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -492.160316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.160316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.160316 (E_RNA) where: Base-Base interactions energy: -309.154 where: short stacking energy: -140.661 Base-Backbone interact. energy: -0.659 local terms energy: -182.347523 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -39.319 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: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -345.496888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.496888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.496888 (E_RNA) where: Base-Base interactions energy: -186.250 where: short stacking energy: -92.387 Base-Backbone interact. energy: -1.265 local terms energy: -157.981902 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -235.453930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.453930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.453930 (E_RNA) where: Base-Base interactions energy: -97.803 where: short stacking energy: -69.244 Base-Backbone interact. energy: 1.091 local terms energy: -138.741738 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -218.619500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.619500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.619500 (E_RNA) where: Base-Base interactions energy: -86.310 where: short stacking energy: -66.396 Base-Backbone interact. energy: 2.399 local terms energy: -134.708240 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: 5.642 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: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -778.095703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.095703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.095703 (E_RNA) where: Base-Base interactions energy: -534.123 where: short stacking energy: -220.756 Base-Backbone interact. energy: -1.253 local terms energy: -242.719507 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -68.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -747.840306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.840306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.840306 (E_RNA) where: Base-Base interactions energy: -499.351 where: short stacking energy: -228.663 Base-Backbone interact. energy: 0.700 local terms energy: -249.189552 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -71.284 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: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -706.599674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.599674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.599674 (E_RNA) where: Base-Base interactions energy: -464.094 where: short stacking energy: -207.165 Base-Backbone interact. energy: -1.068 local terms energy: -241.437724 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -60.456 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: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -693.897771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.897771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.897771 (E_RNA) where: Base-Base interactions energy: -456.089 where: short stacking energy: -206.617 Base-Backbone interact. energy: -1.300 local terms energy: -236.508741 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -67.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -650.219244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.219244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.219244 (E_RNA) where: Base-Base interactions energy: -462.440 where: short stacking energy: -179.643 Base-Backbone interact. energy: -0.525 local terms energy: -187.253402 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -538.637912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.637912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.637912 (E_RNA) where: Base-Base interactions energy: -338.790 where: short stacking energy: -164.106 Base-Backbone interact. energy: -1.261 local terms energy: -198.587042 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -48.057 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: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -499.863785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.863785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.863785 (E_RNA) where: Base-Base interactions energy: -319.192 where: short stacking energy: -152.779 Base-Backbone interact. energy: -2.041 local terms energy: -178.630446 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -356.119233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.119233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.119233 (E_RNA) where: Base-Base interactions energy: -209.370 where: short stacking energy: -96.416 Base-Backbone interact. energy: -0.607 local terms energy: -146.142730 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -256.829179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.829179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.829179 (E_RNA) where: Base-Base interactions energy: -111.461 where: short stacking energy: -76.542 Base-Backbone interact. energy: 0.895 local terms energy: -146.263907 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -7.753 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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -225.049943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.049943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.049943 (E_RNA) where: Base-Base interactions energy: -78.236 where: short stacking energy: -72.700 Base-Backbone interact. energy: -0.325 local terms energy: -146.489245 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -780.866010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.866010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.866010 (E_RNA) where: Base-Base interactions energy: -558.059 where: short stacking energy: -221.535 Base-Backbone interact. energy: -0.290 local terms energy: -222.517176 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -66.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -752.087364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.087364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.087364 (E_RNA) where: Base-Base interactions energy: -503.817 where: short stacking energy: -228.929 Base-Backbone interact. energy: -0.538 local terms energy: -247.732755 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -69.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -692.955795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.955795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.955795 (E_RNA) where: Base-Base interactions energy: -450.422 where: short stacking energy: -208.583 Base-Backbone interact. energy: -1.876 local terms energy: -240.658107 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -56.188 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: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -689.738511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.738511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.738511 (E_RNA) where: Base-Base interactions energy: -469.547 where: short stacking energy: -219.594 Base-Backbone interact. energy: -2.912 local terms energy: -217.279859 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -63.125 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: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -622.452276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.452276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.452276 (E_RNA) where: Base-Base interactions energy: -425.566 where: short stacking energy: -163.712 Base-Backbone interact. energy: -2.077 local terms energy: -194.809994 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -505.670645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.670645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.670645 (E_RNA) where: Base-Base interactions energy: -326.404 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.152 local terms energy: -179.114589 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -35.238 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: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -514.214352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.214352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.214352 (E_RNA) where: Base-Base interactions energy: -348.047 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.352 local terms energy: -165.815359 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -369.119468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.119468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.119468 (E_RNA) where: Base-Base interactions energy: -211.484 where: short stacking energy: -110.217 Base-Backbone interact. energy: 0.371 local terms energy: -158.006533 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -240.101019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.101019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.101019 (E_RNA) where: Base-Base interactions energy: -97.222 where: short stacking energy: -83.738 Base-Backbone interact. energy: -1.443 local terms energy: -141.436780 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -203.821958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.821958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.821958 (E_RNA) where: Base-Base interactions energy: -72.830 where: short stacking energy: -56.786 Base-Backbone interact. energy: 1.430 local terms energy: -132.422354 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: 2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -783.780514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.780514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.780514 (E_RNA) where: Base-Base interactions energy: -539.098 where: short stacking energy: -208.607 Base-Backbone interact. energy: 0.594 local terms energy: -245.277152 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -36.557 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -739.258627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.258627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.258627 (E_RNA) where: Base-Base interactions energy: -493.283 where: short stacking energy: -224.809 Base-Backbone interact. energy: -0.316 local terms energy: -245.659373 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -69.947 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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -710.448015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.448015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.448015 (E_RNA) where: Base-Base interactions energy: -472.785 where: short stacking energy: -211.545 Base-Backbone interact. energy: -1.509 local terms energy: -236.153643 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -67.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -676.989143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.989143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.989143 (E_RNA) where: Base-Base interactions energy: -458.024 where: short stacking energy: -212.397 Base-Backbone interact. energy: -1.091 local terms energy: -217.874328 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -61.577 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: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -668.083458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.083458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.083458 (E_RNA) where: Base-Base interactions energy: -452.586 where: short stacking energy: -182.033 Base-Backbone interact. energy: -2.103 local terms energy: -213.394622 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -554.582842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.582842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.582842 (E_RNA) where: Base-Base interactions energy: -358.257 where: short stacking energy: -176.616 Base-Backbone interact. energy: -0.740 local terms energy: -195.586015 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -497.541529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.541529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.541529 (E_RNA) where: Base-Base interactions energy: -332.305 where: short stacking energy: -161.956 Base-Backbone interact. energy: -1.183 local terms energy: -164.054025 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -391.156621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.156621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.156621 (E_RNA) where: Base-Base interactions energy: -259.743 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.086 local terms energy: -131.327671 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -24.231 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: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -236.298629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.298629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.298629 (E_RNA) where: Base-Base interactions energy: -96.147 where: short stacking energy: -79.644 Base-Backbone interact. energy: -1.676 local terms energy: -138.475600 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -4.568 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: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -207.168145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.168145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.168145 (E_RNA) where: Base-Base interactions energy: -85.314 where: short stacking energy: -72.526 Base-Backbone interact. energy: 0.145 local terms energy: -121.998858 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -780.726941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.726941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.726941 (E_RNA) where: Base-Base interactions energy: -551.243 where: short stacking energy: -233.659 Base-Backbone interact. energy: 2.267 local terms energy: -231.751054 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -719.486810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.486810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.486810 (E_RNA) where: Base-Base interactions energy: -481.415 where: short stacking energy: -224.992 Base-Backbone interact. energy: 0.567 local terms energy: -238.639279 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -65.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -717.873295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.873295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.873295 (E_RNA) where: Base-Base interactions energy: -466.964 where: short stacking energy: -218.538 Base-Backbone interact. energy: -0.468 local terms energy: -250.441632 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -66.774 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: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -690.137879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.137879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.137879 (E_RNA) where: Base-Base interactions energy: -473.685 where: short stacking energy: -168.417 Base-Backbone interact. energy: -1.428 local terms energy: -215.025466 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -647.951540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.951540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.951540 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -189.174 Base-Backbone interact. energy: -2.753 local terms energy: -211.235353 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -49.920 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: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -555.488616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.488616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.488616 (E_RNA) where: Base-Base interactions energy: -364.163 where: short stacking energy: -154.369 Base-Backbone interact. energy: -1.393 local terms energy: -189.932762 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -531.230741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.230741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.230741 (E_RNA) where: Base-Base interactions energy: -330.492 where: short stacking energy: -167.643 Base-Backbone interact. energy: 0.649 local terms energy: -201.387432 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -40.706 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -341.775170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.775170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.775170 (E_RNA) where: Base-Base interactions energy: -190.065 where: short stacking energy: -102.791 Base-Backbone interact. energy: 0.523 local terms energy: -152.233477 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -17.121 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -216.300789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.300789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.300789 (E_RNA) where: Base-Base interactions energy: -69.532 where: short stacking energy: -62.721 Base-Backbone interact. energy: 0.674 local terms energy: -147.443053 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: 1.828 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: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -206.717957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.717957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.717957 (E_RNA) where: Base-Base interactions energy: -66.912 where: short stacking energy: -66.912 Base-Backbone interact. energy: -1.133 local terms energy: -138.672197 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -772.538025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.538025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.538025 (E_RNA) where: Base-Base interactions energy: -535.482 where: short stacking energy: -224.654 Base-Backbone interact. energy: -0.607 local terms energy: -236.449471 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -64.635 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: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -735.953946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.953946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.953946 (E_RNA) where: Base-Base interactions energy: -492.864 where: short stacking energy: -234.313 Base-Backbone interact. energy: -0.423 local terms energy: -242.667163 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -39.900 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: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -718.140013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.140013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.140013 (E_RNA) where: Base-Base interactions energy: -471.914 where: short stacking energy: -219.351 Base-Backbone interact. energy: -0.639 local terms energy: -245.587590 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -684.582554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.582554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.582554 (E_RNA) where: Base-Base interactions energy: -494.636 where: short stacking energy: -174.172 Base-Backbone interact. energy: 0.509 local terms energy: -190.455766 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -33.181 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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -631.929070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.929070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.929070 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -195.745 Base-Backbone interact. energy: -2.673 local terms energy: -203.860201 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -578.826768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.826768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.826768 (E_RNA) where: Base-Base interactions energy: -363.402 where: short stacking energy: -175.824 Base-Backbone interact. energy: -1.231 local terms energy: -214.194020 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -540.319956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.319956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.319956 (E_RNA) where: Base-Base interactions energy: -346.454 where: short stacking energy: -183.284 Base-Backbone interact. energy: -0.420 local terms energy: -193.445687 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -356.336753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.336753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.336753 (E_RNA) where: Base-Base interactions energy: -173.177 where: short stacking energy: -115.421 Base-Backbone interact. energy: -0.970 local terms energy: -182.189947 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -215.526338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.526338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.526338 (E_RNA) where: Base-Base interactions energy: -72.301 where: short stacking energy: -53.913 Base-Backbone interact. energy: 0.294 local terms energy: -143.519785 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.839 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: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -194.381700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.381700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.381700 (E_RNA) where: Base-Base interactions energy: -55.509 where: short stacking energy: -55.240 Base-Backbone interact. energy: 2.182 local terms energy: -141.054806 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: 3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -776.776273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.776273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.776273 (E_RNA) where: Base-Base interactions energy: -539.949 where: short stacking energy: -220.997 Base-Backbone interact. energy: -1.120 local terms energy: -235.707261 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -746.653833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.653833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.653833 (E_RNA) where: Base-Base interactions energy: -493.886 where: short stacking energy: -217.533 Base-Backbone interact. energy: -0.541 local terms energy: -252.227438 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -69.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -716.884964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.884964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.884964 (E_RNA) where: Base-Base interactions energy: -466.557 where: short stacking energy: -226.964 Base-Backbone interact. energy: -0.655 local terms energy: -249.673305 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -64.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -660.395087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.395087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.395087 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -214.794 Base-Backbone interact. energy: -1.889 local terms energy: -220.732811 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -63.251 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: 415 Temperature: 1.100000 Total energy: -650.602560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.602560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.602560 (E_RNA) where: Base-Base interactions energy: -467.026 where: short stacking energy: -176.963 Base-Backbone interact. energy: 1.874 local terms energy: -185.450947 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -612.377136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.377136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.377136 (E_RNA) where: Base-Base interactions energy: -414.152 where: short stacking energy: -188.990 Base-Backbone interact. energy: -0.476 local terms energy: -197.749296 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -519.339939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.339939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.339939 (E_RNA) where: Base-Base interactions energy: -343.042 where: short stacking energy: -146.093 Base-Backbone interact. energy: 1.430 local terms energy: -177.728575 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -34.318 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -265.018117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.018117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.018117 (E_RNA) where: Base-Base interactions energy: -120.902 where: short stacking energy: -78.818 Base-Backbone interact. energy: -0.716 local terms energy: -143.400771 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -7.581 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: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -330.141160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.141160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.141160 (E_RNA) where: Base-Base interactions energy: -173.652 where: short stacking energy: -88.264 Base-Backbone interact. energy: -0.956 local terms energy: -155.532549 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -200.489413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.489413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.489413 (E_RNA) where: Base-Base interactions energy: -77.842 where: short stacking energy: -55.544 Base-Backbone interact. energy: -0.769 local terms energy: -121.878883 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: 16.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -774.186340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.186340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.186340 (E_RNA) where: Base-Base interactions energy: -535.718 where: short stacking energy: -229.324 Base-Backbone interact. energy: 0.355 local terms energy: -238.823313 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -62.328 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: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -753.719558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.719558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.719558 (E_RNA) where: Base-Base interactions energy: -520.347 where: short stacking energy: -243.494 Base-Backbone interact. energy: -1.497 local terms energy: -231.875823 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -69.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -705.182888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.182888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.182888 (E_RNA) where: Base-Base interactions energy: -467.981 where: short stacking energy: -217.016 Base-Backbone interact. energy: -1.783 local terms energy: -235.418994 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -60.489 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -636.492229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.492229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.492229 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -190.443 Base-Backbone interact. energy: 0.779 local terms energy: -216.963068 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -635.645221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.645221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.645221 (E_RNA) where: Base-Base interactions energy: -445.587 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.771 local terms energy: -189.286574 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -587.745733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.745733 (E_RNA) where: Base-Base interactions energy: -387.073 where: short stacking energy: -185.003 Base-Backbone interact. energy: -1.561 local terms energy: -199.110779 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -45.998 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: 416 Temperature: 1.200000 Total energy: -541.786613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.786613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.786613 (E_RNA) where: Base-Base interactions energy: -362.694 where: short stacking energy: -168.015 Base-Backbone interact. energy: -1.210 local terms energy: -177.882144 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -42.892 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: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -301.838324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.838324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.838324 (E_RNA) where: Base-Base interactions energy: -139.314 where: short stacking energy: -96.763 Base-Backbone interact. energy: -1.744 local terms energy: -160.779939 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -11.559 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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -357.323566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.323566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.323566 (E_RNA) where: Base-Base interactions energy: -220.621 where: short stacking energy: -99.990 Base-Backbone interact. energy: -0.377 local terms energy: -136.325492 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -5.180 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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -204.622784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.622784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.622784 (E_RNA) where: Base-Base interactions energy: -77.708 where: short stacking energy: -45.084 Base-Backbone interact. energy: -0.759 local terms energy: -126.156375 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: 7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -784.787308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.787308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.787308 (E_RNA) where: Base-Base interactions energy: -539.064 where: short stacking energy: -228.258 Base-Backbone interact. energy: -0.256 local terms energy: -245.466928 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -65.641 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: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -721.284808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.284808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.284808 (E_RNA) where: Base-Base interactions energy: -466.158 where: short stacking energy: -203.472 Base-Backbone interact. energy: -0.706 local terms energy: -254.420089 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -69.587 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -728.701221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.701221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.701221 (E_RNA) where: Base-Base interactions energy: -493.870 where: short stacking energy: -219.765 Base-Backbone interact. energy: -0.592 local terms energy: -234.239499 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -70.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -677.514816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.514816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.514816 (E_RNA) where: Base-Base interactions energy: -462.409 where: short stacking energy: -195.424 Base-Backbone interact. energy: -2.372 local terms energy: -212.734527 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -623.877709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.877709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.877709 (E_RNA) where: Base-Base interactions energy: -413.183 where: short stacking energy: -190.932 Base-Backbone interact. energy: -0.877 local terms energy: -209.817657 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -597.991619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.991619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.991619 (E_RNA) where: Base-Base interactions energy: -382.892 where: short stacking energy: -185.947 Base-Backbone interact. energy: -0.263 local terms energy: -214.837315 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.999 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -561.463995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.463995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.463995 (E_RNA) where: Base-Base interactions energy: -370.785 where: short stacking energy: -170.689 Base-Backbone interact. energy: 0.111 local terms energy: -190.790098 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -43.737 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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -372.862173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.862173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.862173 (E_RNA) where: Base-Base interactions energy: -208.993 where: short stacking energy: -90.058 Base-Backbone interact. energy: 0.062 local terms energy: -163.930553 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -306.838959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.838959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.838959 (E_RNA) where: Base-Base interactions energy: -158.001 where: short stacking energy: -96.916 Base-Backbone interact. energy: -0.585 local terms energy: -148.252950 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -8.815 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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -226.405214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.405214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.405214 (E_RNA) where: Base-Base interactions energy: -101.943 where: short stacking energy: -73.830 Base-Backbone interact. energy: 1.007 local terms energy: -125.469208 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -26.562 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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -770.679554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.679554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.679554 (E_RNA) where: Base-Base interactions energy: -527.479 where: short stacking energy: -226.615 Base-Backbone interact. energy: -0.738 local terms energy: -242.463119 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -65.567 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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -738.774480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.774480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.774480 (E_RNA) where: Base-Base interactions energy: -485.031 where: short stacking energy: -224.283 Base-Backbone interact. energy: -1.538 local terms energy: -252.205844 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -728.074226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.074226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.074226 (E_RNA) where: Base-Base interactions energy: -502.517 where: short stacking energy: -197.700 Base-Backbone interact. energy: -1.326 local terms energy: -224.231753 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -59.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -645.090031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.090031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.090031 (E_RNA) where: Base-Base interactions energy: -449.975 where: short stacking energy: -166.704 Base-Backbone interact. energy: -1.944 local terms energy: -193.170926 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -34.436 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -615.673683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.673683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.673683 (E_RNA) where: Base-Base interactions energy: -400.435 where: short stacking energy: -182.808 Base-Backbone interact. energy: -1.699 local terms energy: -213.539485 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -53.381 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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -584.586062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.586062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.586062 (E_RNA) where: Base-Base interactions energy: -378.385 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.537 local terms energy: -205.664156 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -577.997556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.997556 (E_RNA) where: Base-Base interactions energy: -379.180 where: short stacking energy: -173.764 Base-Backbone interact. energy: 0.193 local terms energy: -199.010701 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -382.928579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.928579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.928579 (E_RNA) where: Base-Base interactions energy: -231.229 where: short stacking energy: -117.347 Base-Backbone interact. energy: -1.521 local terms energy: -150.178402 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -237.891821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.891821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.891821 (E_RNA) where: Base-Base interactions energy: -112.314 where: short stacking energy: -81.433 Base-Backbone interact. energy: 0.539 local terms energy: -126.116354 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: 7.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -257.184473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.184473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.184473 (E_RNA) where: Base-Base interactions energy: -135.891 where: short stacking energy: -81.420 Base-Backbone interact. energy: -1.080 local terms energy: -120.213119 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -6.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -776.026234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.026234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.026234 (E_RNA) where: Base-Base interactions energy: -542.824 where: short stacking energy: -227.110 Base-Backbone interact. energy: 0.443 local terms energy: -233.645726 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -57.890 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -736.437342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.437342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.437342 (E_RNA) where: Base-Base interactions energy: -500.613 where: short stacking energy: -224.926 Base-Backbone interact. energy: -3.040 local terms energy: -232.784843 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -68.160 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -709.330593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.330593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.330593 (E_RNA) where: Base-Base interactions energy: -481.875 where: short stacking energy: -216.157 Base-Backbone interact. energy: -0.795 local terms energy: -226.660862 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -63.500 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -647.859486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.859486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.859486 (E_RNA) where: Base-Base interactions energy: -448.245 where: short stacking energy: -180.508 Base-Backbone interact. energy: -0.399 local terms energy: -199.215914 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -628.526507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.526507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.526507 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -189.895 Base-Backbone interact. energy: -1.908 local terms energy: -221.758168 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -573.394754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.394754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.394754 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -184.558 Base-Backbone interact. energy: -0.861 local terms energy: -188.275589 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -550.097552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.097552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.097552 (E_RNA) where: Base-Base interactions energy: -345.185 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.505 local terms energy: -204.407273 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -34.015 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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -231.591146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.591146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.591146 (E_RNA) where: Base-Base interactions energy: -99.016 where: short stacking energy: -74.077 Base-Backbone interact. energy: -1.175 local terms energy: -131.400644 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -1.437 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -323.508061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.508061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.508061 (E_RNA) where: Base-Base interactions energy: -170.138 where: short stacking energy: -84.168 Base-Backbone interact. energy: -0.567 local terms energy: -152.803077 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -212.904572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.904572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.904572 (E_RNA) where: Base-Base interactions energy: -97.198 where: short stacking energy: -59.179 Base-Backbone interact. energy: -0.980 local terms energy: -114.727230 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: 6.465 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -785.643887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.643887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.643887 (E_RNA) where: Base-Base interactions energy: -548.757 where: short stacking energy: -218.982 Base-Backbone interact. energy: -1.416 local terms energy: -235.470100 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -61.296 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: 420 Temperature: 0.950000 Total energy: -746.953690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.953690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.953690 (E_RNA) where: Base-Base interactions energy: -492.177 where: short stacking energy: -223.767 Base-Backbone interact. energy: -1.129 local terms energy: -253.648020 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -72.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -711.497028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.497028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.497028 (E_RNA) where: Base-Base interactions energy: -466.559 where: short stacking energy: -215.553 Base-Backbone interact. energy: 1.130 local terms energy: -246.067756 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -70.511 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -690.419756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.419756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.419756 (E_RNA) where: Base-Base interactions energy: -483.441 where: short stacking energy: -185.309 Base-Backbone interact. energy: -1.792 local terms energy: -205.187074 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -40.484 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: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -627.924029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.924029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.924029 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -193.539 Base-Backbone interact. energy: -0.527 local terms energy: -204.705587 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -569.346101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346101 (E_RNA) where: Base-Base interactions energy: -366.029 where: short stacking energy: -176.683 Base-Backbone interact. energy: -1.981 local terms energy: -201.336115 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -569.714917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.714917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.714917 (E_RNA) where: Base-Base interactions energy: -367.207 where: short stacking energy: -174.377 Base-Backbone interact. energy: 0.511 local terms energy: -203.018813 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -285.794113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.794113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.794113 (E_RNA) where: Base-Base interactions energy: -124.094 where: short stacking energy: -92.347 Base-Backbone interact. energy: 0.624 local terms energy: -162.324253 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -363.935830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.935830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.935830 (E_RNA) where: Base-Base interactions energy: -210.922 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.770 local terms energy: -152.244092 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -199.872155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.872155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.872155 (E_RNA) where: Base-Base interactions energy: -63.005 where: short stacking energy: -52.292 Base-Backbone interact. energy: 0.550 local terms energy: -137.417742 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: 10.312 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: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -776.549266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.549266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.549266 (E_RNA) where: Base-Base interactions energy: -535.386 where: short stacking energy: -222.125 Base-Backbone interact. energy: -0.995 local terms energy: -240.168383 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -738.688214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.688214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.688214 (E_RNA) where: Base-Base interactions energy: -490.829 where: short stacking energy: -219.510 Base-Backbone interact. energy: -1.628 local terms energy: -246.230983 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -70.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -722.654612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.654612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.654612 (E_RNA) where: Base-Base interactions energy: -487.478 where: short stacking energy: -225.841 Base-Backbone interact. energy: -0.282 local terms energy: -234.893938 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -70.044 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: 421 Temperature: 1.050000 Total energy: -667.070723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.070723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.070723 (E_RNA) where: Base-Base interactions energy: -465.112 where: short stacking energy: -175.228 Base-Backbone interact. energy: 1.402 local terms energy: -203.360639 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -45.095 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -604.614695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.614695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.614695 (E_RNA) where: Base-Base interactions energy: -397.854 where: short stacking energy: -172.805 Base-Backbone interact. energy: -1.644 local terms energy: -205.116742 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -594.738476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.738476 (E_RNA) where: Base-Base interactions energy: -380.705 where: short stacking energy: -174.736 Base-Backbone interact. energy: 0.783 local terms energy: -214.816743 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -55.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -521.804323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.804323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.804323 (E_RNA) where: Base-Base interactions energy: -349.001 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.157 local terms energy: -172.646427 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -353.780913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.780913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.780913 (E_RNA) where: Base-Base interactions energy: -187.471 where: short stacking energy: -104.482 Base-Backbone interact. energy: 0.334 local terms energy: -166.643120 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -232.282881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.282881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.282881 (E_RNA) where: Base-Base interactions energy: -97.100 where: short stacking energy: -63.736 Base-Backbone interact. energy: 0.648 local terms energy: -135.831323 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -212.229447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.229447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.229447 (E_RNA) where: Base-Base interactions energy: -78.883 where: short stacking energy: -55.468 Base-Backbone interact. energy: -0.924 local terms energy: -132.422326 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: 8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -789.873374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.873374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.873374 (E_RNA) where: Base-Base interactions energy: -542.436 where: short stacking energy: -218.076 Base-Backbone interact. energy: 0.380 local terms energy: -247.816748 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -66.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -749.304653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.304653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.304653 (E_RNA) where: Base-Base interactions energy: -495.898 where: short stacking energy: -227.040 Base-Backbone interact. energy: -0.263 local terms energy: -253.143468 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -69.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -711.214845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.214845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.214845 (E_RNA) where: Base-Base interactions energy: -475.324 where: short stacking energy: -199.318 Base-Backbone interact. energy: -0.739 local terms energy: -235.151522 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -681.767469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.767469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.767469 (E_RNA) where: Base-Base interactions energy: -476.341 where: short stacking energy: -177.559 Base-Backbone interact. energy: -3.190 local terms energy: -202.236965 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -644.438857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.438857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.438857 (E_RNA) where: Base-Base interactions energy: -441.685 where: short stacking energy: -196.949 Base-Backbone interact. energy: -1.877 local terms energy: -200.876706 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -567.636828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.636828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636828 (E_RNA) where: Base-Base interactions energy: -378.455 where: short stacking energy: -176.208 Base-Backbone interact. energy: -0.798 local terms energy: -188.384004 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -41.048 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: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -522.181895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.181895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.181895 (E_RNA) where: Base-Base interactions energy: -344.894 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.049 local terms energy: -177.238553 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -36.501 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: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -377.498398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.498398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.498398 (E_RNA) where: Base-Base interactions energy: -209.648 where: short stacking energy: -121.589 Base-Backbone interact. energy: 0.345 local terms energy: -168.196172 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.862 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: 422 Temperature: 1.300000 Total energy: -242.157287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.157287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.157287 (E_RNA) where: Base-Base interactions energy: -116.997 where: short stacking energy: -72.196 Base-Backbone interact. energy: -0.991 local terms energy: -124.168845 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -225.603250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.603250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.603250 (E_RNA) where: Base-Base interactions energy: -79.588 where: short stacking energy: -68.012 Base-Backbone interact. energy: -1.047 local terms energy: -144.968293 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -777.320414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.320414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.320414 (E_RNA) where: Base-Base interactions energy: -541.699 where: short stacking energy: -218.212 Base-Backbone interact. energy: 1.421 local terms energy: -237.042890 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -59.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -727.509499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.509499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.509499 (E_RNA) where: Base-Base interactions energy: -482.973 where: short stacking energy: -220.126 Base-Backbone interact. energy: -0.385 local terms energy: -244.151338 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -64.014 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: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -704.130259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.130259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.130259 (E_RNA) where: Base-Base interactions energy: -467.324 where: short stacking energy: -215.344 Base-Backbone interact. energy: 0.726 local terms energy: -237.531833 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -658.009154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.009154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.009154 (E_RNA) where: Base-Base interactions energy: -448.382 where: short stacking energy: -180.753 Base-Backbone interact. energy: -2.990 local terms energy: -206.636771 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -614.867239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.867239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.867239 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -178.787 Base-Backbone interact. energy: -0.775 local terms energy: -209.737145 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -49.966 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: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -572.463196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.463196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.463196 (E_RNA) where: Base-Base interactions energy: -380.993 where: short stacking energy: -165.627 Base-Backbone interact. energy: 2.023 local terms energy: -193.493876 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -42.664 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: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -552.339649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.339649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.339649 (E_RNA) where: Base-Base interactions energy: -360.179 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.591 local terms energy: -191.569335 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -25.591 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: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -368.416263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.416263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.416263 (E_RNA) where: Base-Base interactions energy: -206.070 where: short stacking energy: -103.758 Base-Backbone interact. energy: -0.745 local terms energy: -161.601466 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -251.203252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.203252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.203252 (E_RNA) where: Base-Base interactions energy: -122.036 where: short stacking energy: -80.978 Base-Backbone interact. energy: -0.204 local terms energy: -128.963184 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: 0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -220.099779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.099779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.099779 (E_RNA) where: Base-Base interactions energy: -79.932 where: short stacking energy: -70.409 Base-Backbone interact. energy: 3.748 local terms energy: -143.915423 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -10.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -783.510748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.510748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.510748 (E_RNA) where: Base-Base interactions energy: -539.048 where: short stacking energy: -226.921 Base-Backbone interact. energy: -0.454 local terms energy: -244.008528 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -64.101 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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -723.922311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.922311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.922311 (E_RNA) where: Base-Base interactions energy: -482.220 where: short stacking energy: -207.789 Base-Backbone interact. energy: -0.829 local terms energy: -240.872618 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -713.074362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.074362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.074362 (E_RNA) where: Base-Base interactions energy: -480.279 where: short stacking energy: -212.700 Base-Backbone interact. energy: 0.624 local terms energy: -233.419962 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -628.930438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.930438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.930438 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -178.671 Base-Backbone interact. energy: -1.322 local terms energy: -187.969945 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -587.888602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.888602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888602 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -158.804 Base-Backbone interact. energy: -1.494 local terms energy: -192.048116 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -587.444982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.444982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.444982 (E_RNA) where: Base-Base interactions energy: -393.623 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.490 local terms energy: -193.331706 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -571.857959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.857959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.857959 (E_RNA) where: Base-Base interactions energy: -369.413 where: short stacking energy: -177.964 Base-Backbone interact. energy: -0.002 local terms energy: -202.442112 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -47.791 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: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -347.105608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.105608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.105608 (E_RNA) where: Base-Base interactions energy: -190.271 where: short stacking energy: -99.225 Base-Backbone interact. energy: -0.636 local terms energy: -156.197820 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -17.556 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: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -254.583533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.583533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.583533 (E_RNA) where: Base-Base interactions energy: -117.376 where: short stacking energy: -73.082 Base-Backbone interact. energy: 0.334 local terms energy: -137.541764 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -202.324604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.324604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.324604 (E_RNA) where: Base-Base interactions energy: -77.432 where: short stacking energy: -54.242 Base-Backbone interact. energy: 3.275 local terms energy: -128.167551 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: 8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -774.001473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.001473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.001473 (E_RNA) where: Base-Base interactions energy: -541.188 where: short stacking energy: -224.751 Base-Backbone interact. energy: -0.269 local terms energy: -232.543797 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -63.564 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: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -744.706147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.706147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.706147 (E_RNA) where: Base-Base interactions energy: -497.320 where: short stacking energy: -229.077 Base-Backbone interact. energy: -0.440 local terms energy: -246.946701 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -74.332 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: 425 Temperature: 1.000000 Total energy: -701.916791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.916791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.916791 (E_RNA) where: Base-Base interactions energy: -474.943 where: short stacking energy: -203.098 Base-Backbone interact. energy: -0.657 local terms energy: -226.316456 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -33.108 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: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -648.112029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.112029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.112029 (E_RNA) where: Base-Base interactions energy: -441.836 where: short stacking energy: -162.649 Base-Backbone interact. energy: 1.648 local terms energy: -207.924347 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -41.464 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: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -627.721440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.721440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.721440 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -188.045 Base-Backbone interact. energy: -1.083 local terms energy: -209.028197 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -26.468 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: 425 Temperature: 1.150000 Total energy: -576.359673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.359673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.359673 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -183.966 Base-Backbone interact. energy: -0.218 local terms energy: -210.405199 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -50.820 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -571.304894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.304894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.304894 (E_RNA) where: Base-Base interactions energy: -385.284 where: short stacking energy: -177.163 Base-Backbone interact. energy: -0.955 local terms energy: -185.066090 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -358.634358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.634358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.634358 (E_RNA) where: Base-Base interactions energy: -210.395 where: short stacking energy: -109.330 Base-Backbone interact. energy: -0.725 local terms energy: -147.514667 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -257.581961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.581961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.581961 (E_RNA) where: Base-Base interactions energy: -132.212 where: short stacking energy: -58.770 Base-Backbone interact. energy: 3.555 local terms energy: -128.925199 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -27.451 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -204.490396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.490396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.490396 (E_RNA) where: Base-Base interactions energy: -68.120 where: short stacking energy: -65.910 Base-Backbone interact. energy: 0.681 local terms energy: -137.051461 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -746.152949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.152949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.152949 (E_RNA) where: Base-Base interactions energy: -500.488 where: short stacking energy: -226.863 Base-Backbone interact. energy: -1.278 local terms energy: -244.386969 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -69.569 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: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -777.441667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.441667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.441667 (E_RNA) where: Base-Base interactions energy: -544.909 where: short stacking energy: -218.160 Base-Backbone interact. energy: -1.310 local terms energy: -231.222715 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -739.827164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.827164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.827164 (E_RNA) where: Base-Base interactions energy: -480.863 where: short stacking energy: -226.758 Base-Backbone interact. energy: -2.795 local terms energy: -256.168984 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -72.964 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -672.738917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.738917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.738917 (E_RNA) where: Base-Base interactions energy: -481.565 where: short stacking energy: -185.034 Base-Backbone interact. energy: -0.036 local terms energy: -191.138067 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -39.987 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -569.503142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.503142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.503142 (E_RNA) where: Base-Base interactions energy: -374.028 where: short stacking energy: -164.476 Base-Backbone interact. energy: -1.650 local terms energy: -193.824580 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -562.700182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.700182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.700182 (E_RNA) where: Base-Base interactions energy: -363.375 where: short stacking energy: -159.308 Base-Backbone interact. energy: 0.364 local terms energy: -199.688567 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -542.643801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.643801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.643801 (E_RNA) where: Base-Base interactions energy: -371.400 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.679 local terms energy: -170.564483 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -347.145388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.145388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.145388 (E_RNA) where: Base-Base interactions energy: -195.968 where: short stacking energy: -99.439 Base-Backbone interact. energy: -0.671 local terms energy: -150.506155 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -284.214741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.214741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.214741 (E_RNA) where: Base-Base interactions energy: -158.829 where: short stacking energy: -79.535 Base-Backbone interact. energy: -0.621 local terms energy: -124.764594 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -4.848 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: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -208.251607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.251607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.251607 (E_RNA) where: Base-Base interactions energy: -74.636 where: short stacking energy: -62.775 Base-Backbone interact. energy: 0.638 local terms energy: -134.254141 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: 4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -761.228872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.228872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.228872 (E_RNA) where: Base-Base interactions energy: -516.721 where: short stacking energy: -235.574 Base-Backbone interact. energy: -1.783 local terms energy: -242.725293 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -68.088 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: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -757.562806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.562806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.562806 (E_RNA) where: Base-Base interactions energy: -524.334 where: short stacking energy: -217.359 Base-Backbone interact. energy: 1.923 local terms energy: -235.152580 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -59.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -733.016980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.016980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.016980 (E_RNA) where: Base-Base interactions energy: -479.007 where: short stacking energy: -229.308 Base-Backbone interact. energy: -0.633 local terms energy: -253.377235 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -70.277 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -679.440568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.440568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.440568 (E_RNA) where: Base-Base interactions energy: -469.608 where: short stacking energy: -189.385 Base-Backbone interact. energy: -1.647 local terms energy: -208.185079 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -601.906549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.906549 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -176.640 Base-Backbone interact. energy: -1.025 local terms energy: -197.236039 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -560.314952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.314952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.314952 (E_RNA) where: Base-Base interactions energy: -368.082 where: short stacking energy: -181.553 Base-Backbone interact. energy: 0.239 local terms energy: -192.471830 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -42.787 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -559.548048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.548048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.548048 (E_RNA) where: Base-Base interactions energy: -359.718 where: short stacking energy: -175.515 Base-Backbone interact. energy: -0.533 local terms energy: -199.297011 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -45.030 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -374.790515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.790515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.790515 (E_RNA) where: Base-Base interactions energy: -202.238 where: short stacking energy: -111.146 Base-Backbone interact. energy: 0.705 local terms energy: -173.256795 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -255.653871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.653871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.653871 (E_RNA) where: Base-Base interactions energy: -120.379 where: short stacking energy: -71.694 Base-Backbone interact. energy: 0.698 local terms energy: -135.972957 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -197.671973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.671973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.671973 (E_RNA) where: Base-Base interactions energy: -62.993 where: short stacking energy: -54.862 Base-Backbone interact. energy: -1.703 local terms energy: -132.975828 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: 7.354 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: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -767.962494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.962494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.962494 (E_RNA) where: Base-Base interactions energy: -534.926 where: short stacking energy: -207.382 Base-Backbone interact. energy: -0.658 local terms energy: -232.378054 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -29.691 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -749.721895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.721895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.721895 (E_RNA) where: Base-Base interactions energy: -499.581 where: short stacking energy: -223.247 Base-Backbone interact. energy: -1.546 local terms energy: -248.595507 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -68.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -721.733942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.733942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.733942 (E_RNA) where: Base-Base interactions energy: -486.862 where: short stacking energy: -224.857 Base-Backbone interact. energy: 1.137 local terms energy: -236.008787 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -64.553 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -677.480617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.480617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.480617 (E_RNA) where: Base-Base interactions energy: -488.597 where: short stacking energy: -191.685 Base-Backbone interact. energy: -2.865 local terms energy: -186.018309 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -598.821562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.821562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.821562 (E_RNA) where: Base-Base interactions energy: -398.526 where: short stacking energy: -176.077 Base-Backbone interact. energy: -0.554 local terms energy: -199.741161 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -43.612 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: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -581.806560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.806560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.806560 (E_RNA) where: Base-Base interactions energy: -388.734 where: short stacking energy: -174.981 Base-Backbone interact. energy: -1.361 local terms energy: -191.710858 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -540.157050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.157050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.157050 (E_RNA) where: Base-Base interactions energy: -347.241 where: short stacking energy: -153.915 Base-Backbone interact. energy: -2.651 local terms energy: -190.264646 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -27.951 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -361.645095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.645095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.645095 (E_RNA) where: Base-Base interactions energy: -194.746 where: short stacking energy: -100.094 Base-Backbone interact. energy: -0.897 local terms energy: -166.002268 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -269.379989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.379989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.379989 (E_RNA) where: Base-Base interactions energy: -146.688 where: short stacking energy: -67.195 Base-Backbone interact. energy: 0.788 local terms energy: -123.480530 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: 5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -213.337517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.337517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.337517 (E_RNA) where: Base-Base interactions energy: -87.586 where: short stacking energy: -61.813 Base-Backbone interact. energy: -0.150 local terms energy: -125.601262 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: 5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -752.678223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.678223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.678223 (E_RNA) where: Base-Base interactions energy: -516.257 where: short stacking energy: -206.422 Base-Backbone interact. energy: -0.976 local terms energy: -235.445546 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -60.631 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -745.997403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.997403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.997403 (E_RNA) where: Base-Base interactions energy: -499.740 where: short stacking energy: -219.415 Base-Backbone interact. energy: -0.090 local terms energy: -246.167594 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -71.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -721.945391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.945391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.945391 (E_RNA) where: Base-Base interactions energy: -485.326 where: short stacking energy: -230.625 Base-Backbone interact. energy: 0.208 local terms energy: -236.827217 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -66.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -688.207846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.207846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.207846 (E_RNA) where: Base-Base interactions energy: -482.317 where: short stacking energy: -178.360 Base-Backbone interact. energy: -1.732 local terms energy: -204.159345 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -582.726861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.726861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.726861 (E_RNA) where: Base-Base interactions energy: -373.623 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.821 local terms energy: -208.282303 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -557.872140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.872140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.872140 (E_RNA) where: Base-Base interactions energy: -360.672 where: short stacking energy: -164.675 Base-Backbone interact. energy: -1.518 local terms energy: -195.682617 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -44.453 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: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -553.850753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.850753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.850753 (E_RNA) where: Base-Base interactions energy: -362.935 where: short stacking energy: -165.503 Base-Backbone interact. energy: -2.415 local terms energy: -188.500244 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -34.293 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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -307.372772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.372772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.372772 (E_RNA) where: Base-Base interactions energy: -163.276 where: short stacking energy: -85.614 Base-Backbone interact. energy: -1.063 local terms energy: -143.032836 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -335.889182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.889182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.889182 (E_RNA) where: Base-Base interactions energy: -192.608 where: short stacking energy: -99.657 Base-Backbone interact. energy: -1.951 local terms energy: -141.330700 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -4.949 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: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -216.392133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.392133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.392133 (E_RNA) where: Base-Base interactions energy: -84.658 where: short stacking energy: -71.753 Base-Backbone interact. energy: 0.546 local terms energy: -132.279957 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -768.028455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.028455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.028455 (E_RNA) where: Base-Base interactions energy: -536.782 where: short stacking energy: -227.992 Base-Backbone interact. energy: -1.168 local terms energy: -230.078130 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -756.816793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.816793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.816793 (E_RNA) where: Base-Base interactions energy: -504.462 where: short stacking energy: -240.442 Base-Backbone interact. energy: -0.114 local terms energy: -252.241165 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -71.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -708.270998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.270998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.270998 (E_RNA) where: Base-Base interactions energy: -468.946 where: short stacking energy: -220.003 Base-Backbone interact. energy: -0.053 local terms energy: -239.271533 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -67.606 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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -668.248658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.248658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.248658 (E_RNA) where: Base-Base interactions energy: -456.222 where: short stacking energy: -186.610 Base-Backbone interact. energy: 0.404 local terms energy: -212.430677 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -576.895488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.895488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.895488 (E_RNA) where: Base-Base interactions energy: -367.288 where: short stacking energy: -191.368 Base-Backbone interact. energy: -0.235 local terms energy: -209.372452 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -566.240132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.240132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.240132 (E_RNA) where: Base-Base interactions energy: -356.529 where: short stacking energy: -177.484 Base-Backbone interact. energy: -0.572 local terms energy: -209.138620 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -50.603 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: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -558.259743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.259743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.259743 (E_RNA) where: Base-Base interactions energy: -363.897 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.506 local terms energy: -193.856307 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -45.175 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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -307.547291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.547291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.547291 (E_RNA) where: Base-Base interactions energy: -148.974 where: short stacking energy: -97.470 Base-Backbone interact. energy: -1.027 local terms energy: -157.546761 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -12.747 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: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -230.739484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.739484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.739484 (E_RNA) where: Base-Base interactions energy: -88.338 where: short stacking energy: -73.415 Base-Backbone interact. energy: -1.340 local terms energy: -141.061250 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -311.240670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.240670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.240670 (E_RNA) where: Base-Base interactions energy: -164.939 where: short stacking energy: -77.484 Base-Backbone interact. energy: 1.528 local terms energy: -147.829642 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -753.022120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.022120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.022120 (E_RNA) where: Base-Base interactions energy: -518.698 where: short stacking energy: -208.136 Base-Backbone interact. energy: 0.610 local terms energy: -234.934163 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -720.424184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.424184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.424184 (E_RNA) where: Base-Base interactions energy: -475.867 where: short stacking energy: -232.758 Base-Backbone interact. energy: -0.162 local terms energy: -244.394795 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -46.304 tors. eta vs tors. theta energy: -61.791 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -735.057980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.057980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.057980 (E_RNA) where: Base-Base interactions energy: -492.600 where: short stacking energy: -225.188 Base-Backbone interact. energy: -0.772 local terms energy: -241.685748 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -658.824144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.824144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.824144 (E_RNA) where: Base-Base interactions energy: -447.369 where: short stacking energy: -180.276 Base-Backbone interact. energy: -1.384 local terms energy: -210.070651 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -599.384725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.384725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.384725 (E_RNA) where: Base-Base interactions energy: -391.274 where: short stacking energy: -179.288 Base-Backbone interact. energy: -0.001 local terms energy: -208.109462 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -24.445 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: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -574.091967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.091967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.091967 (E_RNA) where: Base-Base interactions energy: -371.000 where: short stacking energy: -179.633 Base-Backbone interact. energy: -1.073 local terms energy: -202.019195 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -551.250516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.250516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.250516 (E_RNA) where: Base-Base interactions energy: -352.733 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.820 local terms energy: -197.697040 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -304.143244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.143244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.143244 (E_RNA) where: Base-Base interactions energy: -153.355 where: short stacking energy: -105.735 Base-Backbone interact. energy: 0.325 local terms energy: -151.113430 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -225.537645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.537645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.537645 (E_RNA) where: Base-Base interactions energy: -98.482 where: short stacking energy: -80.137 Base-Backbone interact. energy: 2.027 local terms energy: -129.083230 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -6.244 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: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -326.441281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.441281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.441281 (E_RNA) where: Base-Base interactions energy: -172.746 where: short stacking energy: -102.757 Base-Backbone interact. energy: -0.573 local terms energy: -153.123167 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -754.882843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.882843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.882843 (E_RNA) where: Base-Base interactions energy: -498.900 where: short stacking energy: -223.832 Base-Backbone interact. energy: -1.365 local terms energy: -254.616979 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -70.414 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: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -735.780503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.780503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.780503 (E_RNA) where: Base-Base interactions energy: -504.677 where: short stacking energy: -198.391 Base-Backbone interact. energy: -1.325 local terms energy: -229.778370 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -28.930 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -742.271299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.271299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.271299 (E_RNA) where: Base-Base interactions energy: -510.178 where: short stacking energy: -236.733 Base-Backbone interact. energy: -0.918 local terms energy: -231.174663 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -32.288 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: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -631.963143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.963143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.963143 (E_RNA) where: Base-Base interactions energy: -429.130 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.008 local terms energy: -202.825166 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -43.662 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: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -579.682872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.682872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.682872 (E_RNA) where: Base-Base interactions energy: -377.349 where: short stacking energy: -177.869 Base-Backbone interact. energy: -0.317 local terms energy: -202.017353 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -542.922370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.922370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.922370 (E_RNA) where: Base-Base interactions energy: -350.750 where: short stacking energy: -177.689 Base-Backbone interact. energy: -1.437 local terms energy: -190.735335 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -36.320 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: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -554.028767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.028767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.028767 (E_RNA) where: Base-Base interactions energy: -372.979 where: short stacking energy: -186.326 Base-Backbone interact. energy: -1.507 local terms energy: -179.542473 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -360.523231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.523231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.523231 (E_RNA) where: Base-Base interactions energy: -213.942 where: short stacking energy: -96.711 Base-Backbone interact. energy: -0.893 local terms energy: -145.687739 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -16.686 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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -342.308209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.308209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.308209 (E_RNA) where: Base-Base interactions energy: -186.294 where: short stacking energy: -100.097 Base-Backbone interact. energy: -0.937 local terms energy: -155.077204 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -194.638894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.638894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.638894 (E_RNA) where: Base-Base interactions energy: -84.189 where: short stacking energy: -59.015 Base-Backbone interact. energy: 0.127 local terms energy: -110.577122 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: 8.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -778.006964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.006964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.006964 (E_RNA) where: Base-Base interactions energy: -526.070 where: short stacking energy: -236.188 Base-Backbone interact. energy: -0.208 local terms energy: -251.729422 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -72.918 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -750.417173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.417173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.417173 (E_RNA) where: Base-Base interactions energy: -507.229 where: short stacking energy: -224.160 Base-Backbone interact. energy: 0.456 local terms energy: -243.644018 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -63.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -724.566029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.566029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.566029 (E_RNA) where: Base-Base interactions energy: -499.853 where: short stacking energy: -201.873 Base-Backbone interact. energy: -0.967 local terms energy: -223.746037 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -56.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -628.792062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.792062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.792062 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -171.956 Base-Backbone interact. energy: -1.332 local terms energy: -206.940864 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -34.193 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -582.398452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.398452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398452 (E_RNA) where: Base-Base interactions energy: -393.254 where: short stacking energy: -183.723 Base-Backbone interact. energy: -2.853 local terms energy: -186.291355 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -50.218 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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -597.017276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.017276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.017276 (E_RNA) where: Base-Base interactions energy: -382.614 where: short stacking energy: -183.139 Base-Backbone interact. energy: 0.618 local terms energy: -215.020902 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -509.702589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.702589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.702589 (E_RNA) where: Base-Base interactions energy: -323.176 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.956 local terms energy: -185.571014 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -344.243270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.243270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.243270 (E_RNA) where: Base-Base interactions energy: -183.286 where: short stacking energy: -88.452 Base-Backbone interact. energy: -1.252 local terms energy: -159.704649 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -349.019214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.019214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.019214 (E_RNA) where: Base-Base interactions energy: -219.968 where: short stacking energy: -123.785 Base-Backbone interact. energy: -0.567 local terms energy: -128.484337 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -204.147503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.147503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.147503 (E_RNA) where: Base-Base interactions energy: -83.654 where: short stacking energy: -63.477 Base-Backbone interact. energy: -1.243 local terms energy: -119.250670 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -771.032944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.032944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.032944 (E_RNA) where: Base-Base interactions energy: -513.414 where: short stacking energy: -233.096 Base-Backbone interact. energy: -0.415 local terms energy: -257.203811 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -70.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -740.097545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.097545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.097545 (E_RNA) where: Base-Base interactions energy: -518.264 where: short stacking energy: -234.149 Base-Backbone interact. energy: -0.194 local terms energy: -221.640015 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -64.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -677.326889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.326889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.326889 (E_RNA) where: Base-Base interactions energy: -468.714 where: short stacking energy: -183.695 Base-Backbone interact. energy: -1.599 local terms energy: -207.013851 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -40.504 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -719.388340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.388340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.388340 (E_RNA) where: Base-Base interactions energy: -500.654 where: short stacking energy: -194.798 Base-Backbone interact. energy: -0.934 local terms energy: -217.800314 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -54.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -597.009790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.009790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.009790 (E_RNA) where: Base-Base interactions energy: -388.032 where: short stacking energy: -181.474 Base-Backbone interact. energy: -0.129 local terms energy: -208.848266 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -533.420488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.420488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.420488 (E_RNA) where: Base-Base interactions energy: -344.816 where: short stacking energy: -157.214 Base-Backbone interact. energy: -1.244 local terms energy: -187.360222 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -27.655 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: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -498.163607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.163607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.163607 (E_RNA) where: Base-Base interactions energy: -314.480 where: short stacking energy: -135.458 Base-Backbone interact. energy: -0.706 local terms energy: -182.977668 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -359.444142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.444142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.444142 (E_RNA) where: Base-Base interactions energy: -215.473 where: short stacking energy: -120.471 Base-Backbone interact. energy: 1.510 local terms energy: -145.481454 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.931 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: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -357.315709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.315709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.315709 (E_RNA) where: Base-Base interactions energy: -201.253 where: short stacking energy: -93.106 Base-Backbone interact. energy: -0.072 local terms energy: -155.990360 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -209.186814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.186814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.186814 (E_RNA) where: Base-Base interactions energy: -93.629 where: short stacking energy: -66.642 Base-Backbone interact. energy: -0.153 local terms energy: -115.403987 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: 5.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -768.008376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.008376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.008376 (E_RNA) where: Base-Base interactions energy: -521.389 where: short stacking energy: -222.844 Base-Backbone interact. energy: 2.590 local terms energy: -249.209815 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -61.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -740.510836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.510836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.510836 (E_RNA) where: Base-Base interactions energy: -509.711 where: short stacking energy: -227.846 Base-Backbone interact. energy: -1.351 local terms energy: -229.448944 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -36.465 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: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -699.680155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.680155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.680155 (E_RNA) where: Base-Base interactions energy: -480.901 where: short stacking energy: -193.156 Base-Backbone interact. energy: -1.011 local terms energy: -217.768062 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -706.232910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.232910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.232910 (E_RNA) where: Base-Base interactions energy: -491.101 where: short stacking energy: -204.748 Base-Backbone interact. energy: -0.483 local terms energy: -214.649155 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -611.229842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.229842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.229842 (E_RNA) where: Base-Base interactions energy: -400.681 where: short stacking energy: -201.520 Base-Backbone interact. energy: -0.607 local terms energy: -209.942535 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -57.060 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -542.248643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.248643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.248643 (E_RNA) where: Base-Base interactions energy: -360.697 where: short stacking energy: -177.678 Base-Backbone interact. energy: 5.542 local terms energy: -187.094294 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -31.545 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: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -515.076566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.076566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.076566 (E_RNA) where: Base-Base interactions energy: -342.313 where: short stacking energy: -176.070 Base-Backbone interact. energy: -1.595 local terms energy: -171.168670 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -42.572 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: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -443.710546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.710546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.710546 (E_RNA) where: Base-Base interactions energy: -269.893 where: short stacking energy: -123.007 Base-Backbone interact. energy: -0.275 local terms energy: -173.542398 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -367.370439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.370439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.370439 (E_RNA) where: Base-Base interactions energy: -216.425 where: short stacking energy: -105.454 Base-Backbone interact. energy: 1.114 local terms energy: -152.059037 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -214.482041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.482041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.482041 (E_RNA) where: Base-Base interactions energy: -88.051 where: short stacking energy: -74.197 Base-Backbone interact. energy: -1.174 local terms energy: -125.257273 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: 1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -772.190208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.190208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.190208 (E_RNA) where: Base-Base interactions energy: -519.312 where: short stacking energy: -234.000 Base-Backbone interact. energy: -0.642 local terms energy: -252.235824 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -68.309 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -757.571209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.571209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.571209 (E_RNA) where: Base-Base interactions energy: -515.808 where: short stacking energy: -236.753 Base-Backbone interact. energy: -0.675 local terms energy: -241.088065 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -68.461 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -710.125247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.125247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.125247 (E_RNA) where: Base-Base interactions energy: -492.131 where: short stacking energy: -194.659 Base-Backbone interact. energy: -0.827 local terms energy: -217.167880 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -36.845 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: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -675.365053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.365053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.365053 (E_RNA) where: Base-Base interactions energy: -471.632 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.456 local terms energy: -203.276873 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -37.927 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -614.998966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.998966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.998966 (E_RNA) where: Base-Base interactions energy: -398.532 where: short stacking energy: -184.703 Base-Backbone interact. energy: 0.076 local terms energy: -216.542196 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -534.674649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.674649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.674649 (E_RNA) where: Base-Base interactions energy: -336.007 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.955 local terms energy: -197.712580 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -37.153 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: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -505.321502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.321502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.321502 (E_RNA) where: Base-Base interactions energy: -316.327 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.450 local terms energy: -188.544476 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -419.958447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.958447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.958447 (E_RNA) where: Base-Base interactions energy: -238.874 where: short stacking energy: -125.767 Base-Backbone interact. energy: -0.972 local terms energy: -180.112535 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -340.625596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.625596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.625596 (E_RNA) where: Base-Base interactions energy: -185.046 where: short stacking energy: -101.953 Base-Backbone interact. energy: 2.995 local terms energy: -158.574216 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -219.653848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.653848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.653848 (E_RNA) where: Base-Base interactions energy: -93.524 where: short stacking energy: -67.864 Base-Backbone interact. energy: 0.180 local terms energy: -126.309923 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -793.122550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.122550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.122550 (E_RNA) where: Base-Base interactions energy: -540.772 where: short stacking energy: -245.853 Base-Backbone interact. energy: -1.849 local terms energy: -250.501954 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -68.407 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: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -743.263164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.263164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.263164 (E_RNA) where: Base-Base interactions energy: -512.341 where: short stacking energy: -245.514 Base-Backbone interact. energy: 0.508 local terms energy: -231.430290 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -30.715 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: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -708.744892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.744892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.744892 (E_RNA) where: Base-Base interactions energy: -485.734 where: short stacking energy: -201.808 Base-Backbone interact. energy: 1.651 local terms energy: -224.661765 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -53.636 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: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -673.109483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.109483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.109483 (E_RNA) where: Base-Base interactions energy: -461.090 where: short stacking energy: -177.282 Base-Backbone interact. energy: -2.292 local terms energy: -209.727366 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -47.145 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -614.308511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.308511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.308511 (E_RNA) where: Base-Base interactions energy: -407.485 where: short stacking energy: -191.363 Base-Backbone interact. energy: -0.967 local terms energy: -205.856772 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -51.945 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: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -533.569074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.569074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.569074 (E_RNA) where: Base-Base interactions energy: -345.199 where: short stacking energy: -175.853 Base-Backbone interact. energy: -0.509 local terms energy: -187.860380 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -43.757 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: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -499.244535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.244535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.244535 (E_RNA) where: Base-Base interactions energy: -310.235 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.912 local terms energy: -188.098235 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -441.113555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.113555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.113555 (E_RNA) where: Base-Base interactions energy: -279.903 where: short stacking energy: -137.139 Base-Backbone interact. energy: -0.505 local terms energy: -160.705779 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -23.394 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: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -328.262132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.262132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.262132 (E_RNA) where: Base-Base interactions energy: -195.684 where: short stacking energy: -105.878 Base-Backbone interact. energy: -1.384 local terms energy: -131.194362 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -201.996863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.996863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.996863 (E_RNA) where: Base-Base interactions energy: -86.478 where: short stacking energy: -60.278 Base-Backbone interact. energy: 0.614 local terms energy: -116.132935 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: 12.321 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: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -784.629912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.629912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.629912 (E_RNA) where: Base-Base interactions energy: -527.698 where: short stacking energy: -230.578 Base-Backbone interact. energy: -1.855 local terms energy: -255.077390 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -69.320 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -759.620743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.620743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.620743 (E_RNA) where: Base-Base interactions energy: -512.597 where: short stacking energy: -236.973 Base-Backbone interact. energy: -0.691 local terms energy: -246.332729 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -70.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -671.704945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.704945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.704945 (E_RNA) where: Base-Base interactions energy: -447.042 where: short stacking energy: -178.037 Base-Backbone interact. energy: -0.437 local terms energy: -224.226461 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -48.581 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -705.042657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.042657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.042657 (E_RNA) where: Base-Base interactions energy: -488.466 where: short stacking energy: -187.091 Base-Backbone interact. energy: 0.529 local terms energy: -217.106072 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -616.191701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.191701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.191701 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -196.344 Base-Backbone interact. energy: -0.413 local terms energy: -212.730252 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -545.626560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.626560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.626560 (E_RNA) where: Base-Base interactions energy: -343.585 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.546 local terms energy: -201.495660 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -475.444649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.444649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.444649 (E_RNA) where: Base-Base interactions energy: -293.683 where: short stacking energy: -141.110 Base-Backbone interact. energy: -0.224 local terms energy: -181.537986 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -399.729434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.729434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.729434 (E_RNA) where: Base-Base interactions energy: -237.845 where: short stacking energy: -116.026 Base-Backbone interact. energy: -0.820 local terms energy: -161.063891 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -332.619274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.619274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.619274 (E_RNA) where: Base-Base interactions energy: -186.087 where: short stacking energy: -107.895 Base-Backbone interact. energy: 2.293 local terms energy: -148.824898 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -11.035 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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -202.902372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.902372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.902372 (E_RNA) where: Base-Base interactions energy: -75.020 where: short stacking energy: -56.965 Base-Backbone interact. energy: -2.075 local terms energy: -125.808043 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -773.728206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.728206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.728206 (E_RNA) where: Base-Base interactions energy: -522.042 where: short stacking energy: -229.601 Base-Backbone interact. energy: -1.322 local terms energy: -250.364551 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -67.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -757.885748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.885748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.885748 (E_RNA) where: Base-Base interactions energy: -512.074 where: short stacking energy: -235.463 Base-Backbone interact. energy: 0.987 local terms energy: -246.798119 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -68.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -682.435985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.435985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.435985 (E_RNA) where: Base-Base interactions energy: -482.068 where: short stacking energy: -196.705 Base-Backbone interact. energy: -1.143 local terms energy: -199.225052 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -711.559432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.559432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.559432 (E_RNA) where: Base-Base interactions energy: -493.931 where: short stacking energy: -202.273 Base-Backbone interact. energy: 3.820 local terms energy: -221.448146 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -50.436 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: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -615.890000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.890000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.890000 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -179.051 Base-Backbone interact. energy: -0.076 local terms energy: -218.064038 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -52.129 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: 439 Temperature: 1.150000 Total energy: -529.480943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.480943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.480943 (E_RNA) where: Base-Base interactions energy: -337.868 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.724 local terms energy: -190.889062 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -34.162 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: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -463.727180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.727180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.727180 (E_RNA) where: Base-Base interactions energy: -284.090 where: short stacking energy: -140.454 Base-Backbone interact. energy: -1.443 local terms energy: -178.194039 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -26.961 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -365.040799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.040799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.040799 (E_RNA) where: Base-Base interactions energy: -210.484 where: short stacking energy: -114.847 Base-Backbone interact. energy: -1.069 local terms energy: -153.488359 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -22.133 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: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -363.062216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.062216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.062216 (E_RNA) where: Base-Base interactions energy: -202.646 where: short stacking energy: -109.057 Base-Backbone interact. energy: -1.134 local terms energy: -159.281951 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -193.301670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.301670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.301670 (E_RNA) where: Base-Base interactions energy: -64.419 where: short stacking energy: -50.061 Base-Backbone interact. energy: -0.505 local terms energy: -128.377570 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -772.730403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.730403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.730403 (E_RNA) where: Base-Base interactions energy: -521.405 where: short stacking energy: -236.038 Base-Backbone interact. energy: -0.048 local terms energy: -251.277498 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -36.066 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -739.845888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.845888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.845888 (E_RNA) where: Base-Base interactions energy: -507.238 where: short stacking energy: -231.655 Base-Backbone interact. energy: -0.167 local terms energy: -232.441432 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -66.295 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: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -715.012030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.012030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.012030 (E_RNA) where: Base-Base interactions energy: -507.901 where: short stacking energy: -188.451 Base-Backbone interact. energy: -1.814 local terms energy: -205.297093 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -678.962615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.962615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.962615 (E_RNA) where: Base-Base interactions energy: -475.464 where: short stacking energy: -182.482 Base-Backbone interact. energy: -1.636 local terms energy: -201.863018 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -622.787040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.787040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.787040 (E_RNA) where: Base-Base interactions energy: -402.152 where: short stacking energy: -195.927 Base-Backbone interact. energy: -1.651 local terms energy: -218.984235 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -55.266 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -560.915231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.915231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.915231 (E_RNA) where: Base-Base interactions energy: -360.663 where: short stacking energy: -176.817 Base-Backbone interact. energy: 1.636 local terms energy: -201.889075 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -48.694 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -458.611891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.611891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.611891 (E_RNA) where: Base-Base interactions energy: -275.654 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.152 local terms energy: -182.806136 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -353.772360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.772360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.772360 (E_RNA) where: Base-Base interactions energy: -205.438 where: short stacking energy: -108.742 Base-Backbone interact. energy: 0.663 local terms energy: -148.997904 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -29.509 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: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -349.032996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.032996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.032996 (E_RNA) where: Base-Base interactions energy: -200.261 where: short stacking energy: -98.523 Base-Backbone interact. energy: -0.510 local terms energy: -148.261797 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -225.433857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.433857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.433857 (E_RNA) where: Base-Base interactions energy: -90.461 where: short stacking energy: -68.345 Base-Backbone interact. energy: 1.377 local terms energy: -136.349934 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: 6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -782.146024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.146024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.146024 (E_RNA) where: Base-Base interactions energy: -535.547 where: short stacking energy: -249.561 Base-Backbone interact. energy: -0.740 local terms energy: -245.858953 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -74.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -754.481095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.481095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.481095 (E_RNA) where: Base-Base interactions energy: -505.488 where: short stacking energy: -221.956 Base-Backbone interact. energy: -1.117 local terms energy: -247.875546 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -65.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -723.253776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.253776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.253776 (E_RNA) where: Base-Base interactions energy: -502.466 where: short stacking energy: -189.783 Base-Backbone interact. energy: -3.210 local terms energy: -217.577088 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -57.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -689.127404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.127404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.127404 (E_RNA) where: Base-Base interactions energy: -471.918 where: short stacking energy: -174.737 Base-Backbone interact. energy: -2.697 local terms energy: -214.512004 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -44.560 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -627.213928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.213928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.213928 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -202.214 Base-Backbone interact. energy: -0.053 local terms energy: -200.641795 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -544.731157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.731157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.731157 (E_RNA) where: Base-Base interactions energy: -338.163 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.111 local terms energy: -206.456888 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -479.136839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.136839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.136839 (E_RNA) where: Base-Base interactions energy: -289.290 where: short stacking energy: -131.368 Base-Backbone interact. energy: -0.207 local terms energy: -189.639205 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -354.069052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.069052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.069052 (E_RNA) where: Base-Base interactions energy: -188.720 where: short stacking energy: -98.302 Base-Backbone interact. energy: -1.614 local terms energy: -163.735111 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -11.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -307.487332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.487332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.487332 (E_RNA) where: Base-Base interactions energy: -166.188 where: short stacking energy: -81.262 Base-Backbone interact. energy: -0.761 local terms energy: -140.538280 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -258.709718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.709718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.709718 (E_RNA) where: Base-Base interactions energy: -132.354 where: short stacking energy: -74.284 Base-Backbone interact. energy: -1.134 local terms energy: -125.222011 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: 1.231 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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -763.286060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.286060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.286060 (E_RNA) where: Base-Base interactions energy: -526.312 where: short stacking energy: -228.871 Base-Backbone interact. energy: -0.841 local terms energy: -236.132611 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -754.039291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.039291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.039291 (E_RNA) where: Base-Base interactions energy: -517.300 where: short stacking energy: -240.844 Base-Backbone interact. energy: -0.589 local terms energy: -236.149904 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -71.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -739.086130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.086130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.086130 (E_RNA) where: Base-Base interactions energy: -534.458 where: short stacking energy: -222.295 Base-Backbone interact. energy: -1.645 local terms energy: -202.982437 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -54.155 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -648.463511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.463511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.463511 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -175.973 Base-Backbone interact. energy: -3.059 local terms energy: -201.758260 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -45.136 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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -608.519781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.519781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.519781 (E_RNA) where: Base-Base interactions energy: -391.611 where: short stacking energy: -183.528 Base-Backbone interact. energy: -1.221 local terms energy: -215.686938 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -572.125695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125695 (E_RNA) where: Base-Base interactions energy: -365.233 where: short stacking energy: -179.491 Base-Backbone interact. energy: -2.495 local terms energy: -204.397779 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -47.260 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -480.640894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.640894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.640894 (E_RNA) where: Base-Base interactions energy: -292.995 where: short stacking energy: -138.630 Base-Backbone interact. energy: -1.112 local terms energy: -186.533789 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -42.051 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: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -320.818648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.818648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.818648 (E_RNA) where: Base-Base interactions energy: -162.922 where: short stacking energy: -83.405 Base-Backbone interact. energy: -0.989 local terms energy: -156.907197 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -303.823957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.823957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.823957 (E_RNA) where: Base-Base interactions energy: -165.656 where: short stacking energy: -98.186 Base-Backbone interact. energy: 2.169 local terms energy: -140.336292 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -257.741241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.741241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.741241 (E_RNA) where: Base-Base interactions energy: -133.644 where: short stacking energy: -72.019 Base-Backbone interact. energy: 2.049 local terms energy: -126.146640 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: 7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -776.760111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.760111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.760111 (E_RNA) where: Base-Base interactions energy: -521.507 where: short stacking energy: -234.398 Base-Backbone interact. energy: 0.765 local terms energy: -256.018443 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -68.191 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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -745.772406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.772406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.772406 (E_RNA) where: Base-Base interactions energy: -507.034 where: short stacking energy: -222.666 Base-Backbone interact. energy: -0.772 local terms energy: -237.966334 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -740.143739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.143739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.143739 (E_RNA) where: Base-Base interactions energy: -527.172 where: short stacking energy: -203.350 Base-Backbone interact. energy: -1.202 local terms energy: -211.770402 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -31.433 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: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -628.858896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.858896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.858896 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -212.244 Base-Backbone interact. energy: -1.712 local terms energy: -200.342635 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -48.569 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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -623.754150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.754150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.754150 (E_RNA) where: Base-Base interactions energy: -415.816 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.055 local terms energy: -207.883139 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -550.606413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.606413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.606413 (E_RNA) where: Base-Base interactions energy: -355.985 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.067 local terms energy: -194.554535 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -41.170 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: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -479.362707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.362707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.362707 (E_RNA) where: Base-Base interactions energy: -302.799 where: short stacking energy: -152.381 Base-Backbone interact. energy: 1.486 local terms energy: -178.049852 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -338.581930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.581930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.581930 (E_RNA) where: Base-Base interactions energy: -195.227 where: short stacking energy: -118.684 Base-Backbone interact. energy: -0.289 local terms energy: -143.065317 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -276.986587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.986587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.986587 (E_RNA) where: Base-Base interactions energy: -135.808 where: short stacking energy: -80.614 Base-Backbone interact. energy: 0.055 local terms energy: -141.232966 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -10.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -195.721952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.721952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.721952 (E_RNA) where: Base-Base interactions energy: -76.738 where: short stacking energy: -56.861 Base-Backbone interact. energy: -0.605 local terms energy: -118.379834 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: 6.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -766.916112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.916112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.916112 (E_RNA) where: Base-Base interactions energy: -525.026 where: short stacking energy: -238.816 Base-Backbone interact. energy: -1.256 local terms energy: -240.634107 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -68.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -747.267321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.267321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.267321 (E_RNA) where: Base-Base interactions energy: -511.424 where: short stacking energy: -227.203 Base-Backbone interact. energy: -0.549 local terms energy: -235.294199 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -32.197 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: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -729.867238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.867238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.867238 (E_RNA) where: Base-Base interactions energy: -512.732 where: short stacking energy: -198.842 Base-Backbone interact. energy: -0.774 local terms energy: -216.362008 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -636.495909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.495909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.495909 (E_RNA) where: Base-Base interactions energy: -419.444 where: short stacking energy: -188.144 Base-Backbone interact. energy: -0.079 local terms energy: -216.973366 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -598.747910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.747910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.747910 (E_RNA) where: Base-Base interactions energy: -382.404 where: short stacking energy: -184.968 Base-Backbone interact. energy: 0.182 local terms energy: -216.526325 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -587.436276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.436276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436276 (E_RNA) where: Base-Base interactions energy: -409.549 where: short stacking energy: -146.231 Base-Backbone interact. energy: 5.406 local terms energy: -183.293311 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -467.053184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.053184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.053184 (E_RNA) where: Base-Base interactions energy: -287.876 where: short stacking energy: -140.978 Base-Backbone interact. energy: -0.470 local terms energy: -178.706979 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -32.505 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: 444 Temperature: 1.250000 Total energy: -330.432429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.432429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.432429 (E_RNA) where: Base-Base interactions energy: -169.549 where: short stacking energy: -112.630 Base-Backbone interact. energy: 3.509 local terms energy: -164.392615 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -282.424038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.424038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.424038 (E_RNA) where: Base-Base interactions energy: -127.687 where: short stacking energy: -88.491 Base-Backbone interact. energy: -0.094 local terms energy: -154.643204 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -13.123 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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -191.571109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.571109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.571109 (E_RNA) where: Base-Base interactions energy: -72.339 where: short stacking energy: -58.288 Base-Backbone interact. energy: -2.041 local terms energy: -117.190938 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: 3.513 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: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -759.899727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.899727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.899727 (E_RNA) where: Base-Base interactions energy: -503.708 where: short stacking energy: -235.513 Base-Backbone interact. energy: 0.416 local terms energy: -256.607633 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -70.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -735.821079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.821079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.821079 (E_RNA) where: Base-Base interactions energy: -500.388 where: short stacking energy: -221.397 Base-Backbone interact. energy: -0.476 local terms energy: -234.956662 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -57.967 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: 445 Temperature: 1.000000 Total energy: -741.069725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.069725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.069725 (E_RNA) where: Base-Base interactions energy: -522.166 where: short stacking energy: -200.440 Base-Backbone interact. energy: -1.238 local terms energy: -217.665198 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -61.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -638.709596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.709596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.709596 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -176.264 Base-Backbone interact. energy: -2.604 local terms energy: -212.031052 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.188 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -565.879325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.879325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.879325 (E_RNA) where: Base-Base interactions energy: -358.958 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.420 local terms energy: -206.501658 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -584.986465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.986465 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.199 local terms energy: -179.927229 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -30.111 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: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -485.709845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.709845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.709845 (E_RNA) where: Base-Base interactions energy: -302.857 where: short stacking energy: -148.725 Base-Backbone interact. energy: 1.697 local terms energy: -184.550590 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -349.714924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.714924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.714924 (E_RNA) where: Base-Base interactions energy: -196.442 where: short stacking energy: -107.731 Base-Backbone interact. energy: -1.212 local terms energy: -152.060450 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -13.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -297.389396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.389396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.389396 (E_RNA) where: Base-Base interactions energy: -161.780 where: short stacking energy: -72.647 Base-Backbone interact. energy: 1.336 local terms energy: -136.945983 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: 2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -212.807556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.807556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.807556 (E_RNA) where: Base-Base interactions energy: -63.917 where: short stacking energy: -54.118 Base-Backbone interact. energy: 0.783 local terms energy: -149.673646 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -762.584737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.584737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.584737 (E_RNA) where: Base-Base interactions energy: -500.136 where: short stacking energy: -229.020 Base-Backbone interact. energy: -1.281 local terms energy: -261.167797 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -68.766 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: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -721.995186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.995186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.995186 (E_RNA) where: Base-Base interactions energy: -481.123 where: short stacking energy: -218.782 Base-Backbone interact. energy: -0.526 local terms energy: -240.345828 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -61.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -741.068776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.068776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.068776 (E_RNA) where: Base-Base interactions energy: -522.669 where: short stacking energy: -208.425 Base-Backbone interact. energy: -1.097 local terms energy: -217.302803 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -57.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -621.837114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.837114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.837114 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -188.465 Base-Backbone interact. energy: 4.216 local terms energy: -215.561669 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -49.193 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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -570.832801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.832801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.832801 (E_RNA) where: Base-Base interactions energy: -352.698 where: short stacking energy: -182.472 Base-Backbone interact. energy: -0.985 local terms energy: -217.149885 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -48.340 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: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -581.221127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.221127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.221127 (E_RNA) where: Base-Base interactions energy: -395.192 where: short stacking energy: -147.720 Base-Backbone interact. energy: -1.050 local terms energy: -184.978775 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -34.940 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: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -515.711423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.711423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.711423 (E_RNA) where: Base-Base interactions energy: -322.247 where: short stacking energy: -146.986 Base-Backbone interact. energy: -2.497 local terms energy: -190.966839 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -361.448440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.448440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.448440 (E_RNA) where: Base-Base interactions energy: -208.147 where: short stacking energy: -103.361 Base-Backbone interact. energy: -0.331 local terms energy: -152.970072 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -310.896301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.896301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.896301 (E_RNA) where: Base-Base interactions energy: -168.111 where: short stacking energy: -78.924 Base-Backbone interact. energy: 2.670 local terms energy: -145.455455 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -254.456875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.456875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.456875 (E_RNA) where: Base-Base interactions energy: -118.609 where: short stacking energy: -74.815 Base-Backbone interact. energy: -0.444 local terms energy: -135.403556 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -4.165 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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -774.430261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.430261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.430261 (E_RNA) where: Base-Base interactions energy: -521.384 where: short stacking energy: -247.213 Base-Backbone interact. energy: -0.999 local terms energy: -252.046606 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -70.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -771.255580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.255580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.255580 (E_RNA) where: Base-Base interactions energy: -534.095 where: short stacking energy: -215.248 Base-Backbone interact. energy: 0.484 local terms energy: -237.644313 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -59.490 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: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -719.838855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.838855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.838855 (E_RNA) where: Base-Base interactions energy: -482.568 where: short stacking energy: -210.327 Base-Backbone interact. energy: -0.658 local terms energy: -236.613640 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -63.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -625.155393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.155393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.155393 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -190.074 Base-Backbone interact. energy: -0.928 local terms energy: -223.977024 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -556.018798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.018798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018798 (E_RNA) where: Base-Base interactions energy: -358.899 where: short stacking energy: -176.717 Base-Backbone interact. energy: -0.379 local terms energy: -196.740965 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -592.015882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.015882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.015882 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -160.795 Base-Backbone interact. energy: -1.061 local terms energy: -174.689267 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -530.373559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.373559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.373559 (E_RNA) where: Base-Base interactions energy: -336.171 where: short stacking energy: -166.194 Base-Backbone interact. energy: 1.841 local terms energy: -196.043647 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -40.294 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: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -375.308976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.308976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.308976 (E_RNA) where: Base-Base interactions energy: -220.213 where: short stacking energy: -106.326 Base-Backbone interact. energy: -1.890 local terms energy: -153.206280 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -307.425452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.425452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.425452 (E_RNA) where: Base-Base interactions energy: -170.530 where: short stacking energy: -100.178 Base-Backbone interact. energy: -0.055 local terms energy: -136.840979 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -241.984832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.984832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.984832 (E_RNA) where: Base-Base interactions energy: -105.541 where: short stacking energy: -68.463 Base-Backbone interact. energy: -1.996 local terms energy: -134.447725 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -1.115 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: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -779.396436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.396436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.396436 (E_RNA) where: Base-Base interactions energy: -536.325 where: short stacking energy: -212.104 Base-Backbone interact. energy: -1.759 local terms energy: -241.312246 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -63.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -760.811774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.811774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.811774 (E_RNA) where: Base-Base interactions energy: -515.666 where: short stacking energy: -237.185 Base-Backbone interact. energy: -0.786 local terms energy: -244.359151 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -66.107 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: 448 Temperature: 1.000000 Total energy: -717.349092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.349092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.349092 (E_RNA) where: Base-Base interactions energy: -475.425 where: short stacking energy: -235.843 Base-Backbone interact. energy: -1.488 local terms energy: -240.436319 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -64.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -648.741384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.741384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.741384 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -209.657 Base-Backbone interact. energy: -2.817 local terms energy: -220.230614 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -57.704 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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -584.283477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.283477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.283477 (E_RNA) where: Base-Base interactions energy: -393.232 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.011 local terms energy: -191.040154 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -541.873388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.873388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.873388 (E_RNA) where: Base-Base interactions energy: -322.028 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.728 local terms energy: -219.117093 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -552.348647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.348647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.348647 (E_RNA) where: Base-Base interactions energy: -360.926 where: short stacking energy: -160.642 Base-Backbone interact. energy: -1.413 local terms energy: -190.008952 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -44.727 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: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -406.399284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.399284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.399284 (E_RNA) where: Base-Base interactions energy: -243.908 where: short stacking energy: -124.599 Base-Backbone interact. energy: -0.196 local terms energy: -162.295127 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -30.354 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: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -243.935347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.935347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.935347 (E_RNA) where: Base-Base interactions energy: -112.721 where: short stacking energy: -73.579 Base-Backbone interact. energy: -0.198 local terms energy: -131.016785 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -241.377590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.377590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.377590 (E_RNA) where: Base-Base interactions energy: -103.714 where: short stacking energy: -63.723 Base-Backbone interact. energy: -1.468 local terms energy: -136.195517 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -783.940446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.940446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.940446 (E_RNA) where: Base-Base interactions energy: -550.461 where: short stacking energy: -225.754 Base-Backbone interact. energy: -1.515 local terms energy: -231.964661 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -64.034 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: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -729.524131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.524131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.524131 (E_RNA) where: Base-Base interactions energy: -487.621 where: short stacking energy: -216.412 Base-Backbone interact. energy: -0.133 local terms energy: -241.769815 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -68.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -747.958512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.958512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.958512 (E_RNA) where: Base-Base interactions energy: -512.131 where: short stacking energy: -237.665 Base-Backbone interact. energy: -1.371 local terms energy: -234.456956 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -70.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -636.891873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.891873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.891873 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -177.090 Base-Backbone interact. energy: 0.312 local terms energy: -215.058828 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -623.729410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.729410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.729410 (E_RNA) where: Base-Base interactions energy: -430.689 where: short stacking energy: -173.704 Base-Backbone interact. energy: 0.431 local terms energy: -193.471887 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -40.240 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: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -574.643432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.643432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.643432 (E_RNA) where: Base-Base interactions energy: -366.802 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.423 local terms energy: -207.419280 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -517.962508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.962508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.962508 (E_RNA) where: Base-Base interactions energy: -311.964 where: short stacking energy: -131.667 Base-Backbone interact. energy: -1.764 local terms energy: -204.234048 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -38.572 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: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -456.810016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.810016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.810016 (E_RNA) where: Base-Base interactions energy: -255.665 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.228 local terms energy: -200.916206 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -226.321937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.321937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.321937 (E_RNA) where: Base-Base interactions energy: -72.981 where: short stacking energy: -58.810 Base-Backbone interact. energy: 1.031 local terms energy: -154.371744 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -207.977839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.977839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.977839 (E_RNA) where: Base-Base interactions energy: -96.811 where: short stacking energy: -57.394 Base-Backbone interact. energy: -1.256 local terms energy: -109.911412 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: 6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -780.224560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.224560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.224560 (E_RNA) where: Base-Base interactions energy: -545.868 where: short stacking energy: -221.786 Base-Backbone interact. energy: 0.580 local terms energy: -234.936662 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -68.205 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: 450 Temperature: 0.950000 Total energy: -737.921176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.921176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.921176 (E_RNA) where: Base-Base interactions energy: -488.040 where: short stacking energy: -223.261 Base-Backbone interact. energy: -1.084 local terms energy: -248.796401 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -68.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -725.610521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.610521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.610521 (E_RNA) where: Base-Base interactions energy: -506.269 where: short stacking energy: -229.127 Base-Backbone interact. energy: -0.384 local terms energy: -218.957655 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -65.097 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -652.275169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.275169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.275169 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -184.548 Base-Backbone interact. energy: -2.369 local terms energy: -222.854588 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -591.435268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.435268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.435268 (E_RNA) where: Base-Base interactions energy: -372.630 where: short stacking energy: -183.441 Base-Backbone interact. energy: -0.562 local terms energy: -218.242521 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -52.538 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -590.683197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.683197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.683197 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -156.792 Base-Backbone interact. energy: -2.157 local terms energy: -171.248021 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -35.153 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -512.302847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.302847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.302847 (E_RNA) where: Base-Base interactions energy: -324.109 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.892 local terms energy: -187.302167 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -381.737371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.737371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.737371 (E_RNA) where: Base-Base interactions energy: -220.773 where: short stacking energy: -102.802 Base-Backbone interact. energy: -0.243 local terms energy: -160.721350 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -215.092003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.092003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.092003 (E_RNA) where: Base-Base interactions energy: -85.857 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.252 local terms energy: -128.982502 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -222.335333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.335333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.335333 (E_RNA) where: Base-Base interactions energy: -91.170 where: short stacking energy: -85.723 Base-Backbone interact. energy: -1.161 local terms energy: -130.004102 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: 0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -768.441915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.441915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.441915 (E_RNA) where: Base-Base interactions energy: -528.946 where: short stacking energy: -217.517 Base-Backbone interact. energy: -0.657 local terms energy: -238.839532 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -59.601 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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -761.399642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.399642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.399642 (E_RNA) where: Base-Base interactions energy: -505.378 where: short stacking energy: -241.654 Base-Backbone interact. energy: -0.116 local terms energy: -255.906257 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -66.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -728.176652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.176652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.176652 (E_RNA) where: Base-Base interactions energy: -474.243 where: short stacking energy: -216.725 Base-Backbone interact. energy: -1.530 local terms energy: -252.403859 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -62.020 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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -623.870943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.870943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.870943 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.992 local terms energy: -203.608241 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -598.766427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.766427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766427 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -177.936 Base-Backbone interact. energy: 0.559 local terms energy: -194.109595 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -45.207 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: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -591.091395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.091395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.091395 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -162.037 Base-Backbone interact. energy: 0.775 local terms energy: -194.111470 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -527.932713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.932713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.932713 (E_RNA) where: Base-Base interactions energy: -339.600 where: short stacking energy: -157.109 Base-Backbone interact. energy: 2.528 local terms energy: -190.860469 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -23.367 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: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -397.266718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.266718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.266718 (E_RNA) where: Base-Base interactions energy: -227.644 where: short stacking energy: -108.107 Base-Backbone interact. energy: -0.424 local terms energy: -169.198604 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -258.519409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.519409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.519409 (E_RNA) where: Base-Base interactions energy: -121.818 where: short stacking energy: -70.578 Base-Backbone interact. energy: 2.595 local terms energy: -139.295776 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: 0.667 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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -209.573205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.573205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.573205 (E_RNA) where: Base-Base interactions energy: -82.073 where: short stacking energy: -74.701 Base-Backbone interact. energy: 1.217 local terms energy: -128.717051 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -768.014584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.014584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.014584 (E_RNA) where: Base-Base interactions energy: -535.849 where: short stacking energy: -232.541 Base-Backbone interact. energy: -1.089 local terms energy: -231.076052 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -741.955302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.955302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.955302 (E_RNA) where: Base-Base interactions energy: -490.218 where: short stacking energy: -228.905 Base-Backbone interact. energy: -0.690 local terms energy: -251.047233 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -60.830 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: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -720.980464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.980464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.980464 (E_RNA) where: Base-Base interactions energy: -488.527 where: short stacking energy: -227.596 Base-Backbone interact. energy: 0.290 local terms energy: -232.743253 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -65.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -611.415307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.415307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.415307 (E_RNA) where: Base-Base interactions energy: -395.172 where: short stacking energy: -174.360 Base-Backbone interact. energy: -0.443 local terms energy: -215.800411 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -42.282 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -614.168340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.168340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.168340 (E_RNA) where: Base-Base interactions energy: -410.807 where: short stacking energy: -195.888 Base-Backbone interact. energy: -0.211 local terms energy: -203.149768 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -608.968193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.968193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.968193 (E_RNA) where: Base-Base interactions energy: -421.952 where: short stacking energy: -160.916 Base-Backbone interact. energy: -2.171 local terms energy: -184.845160 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -525.761358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.761358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.761358 (E_RNA) where: Base-Base interactions energy: -355.303 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.011 local terms energy: -170.447110 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -379.970907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.970907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.970907 (E_RNA) where: Base-Base interactions energy: -226.070 where: short stacking energy: -108.034 Base-Backbone interact. energy: -1.140 local terms energy: -152.761224 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -19.452 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -239.806671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.806671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.806671 (E_RNA) where: Base-Base interactions energy: -120.984 where: short stacking energy: -71.414 Base-Backbone interact. energy: 0.464 local terms energy: -119.287440 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -3.379 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: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -213.294704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.294704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.294704 (E_RNA) where: Base-Base interactions energy: -108.985 where: short stacking energy: -60.360 Base-Backbone interact. energy: 0.824 local terms energy: -105.133759 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: 5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -793.514840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.514840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.514840 (E_RNA) where: Base-Base interactions energy: -548.553 where: short stacking energy: -238.221 Base-Backbone interact. energy: -1.050 local terms energy: -243.912035 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -65.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -754.842120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.842120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.842120 (E_RNA) where: Base-Base interactions energy: -520.995 where: short stacking energy: -221.053 Base-Backbone interact. energy: -0.615 local terms energy: -233.232449 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -66.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -726.371808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.371808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.371808 (E_RNA) where: Base-Base interactions energy: -483.846 where: short stacking energy: -217.801 Base-Backbone interact. energy: -0.059 local terms energy: -242.466839 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -63.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -650.965011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.965011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.965011 (E_RNA) where: Base-Base interactions energy: -438.287 where: short stacking energy: -193.306 Base-Backbone interact. energy: -1.690 local terms energy: -210.988388 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -49.581 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: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -586.182544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.182544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.182544 (E_RNA) where: Base-Base interactions energy: -387.633 where: short stacking energy: -173.532 Base-Backbone interact. energy: -0.867 local terms energy: -197.682742 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -30.548 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -606.872119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.872119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.872119 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.908 local terms energy: -191.930552 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -21.566 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -529.091828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.091828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.091828 (E_RNA) where: Base-Base interactions energy: -324.759 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.557 local terms energy: -203.775644 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -358.076585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.076585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.076585 (E_RNA) where: Base-Base interactions energy: -201.521 where: short stacking energy: -102.655 Base-Backbone interact. energy: -1.286 local terms energy: -155.269086 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -242.169996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.169996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.169996 (E_RNA) where: Base-Base interactions energy: -105.295 where: short stacking energy: -85.104 Base-Backbone interact. energy: -1.610 local terms energy: -135.264820 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -215.416312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.416312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.416312 (E_RNA) where: Base-Base interactions energy: -93.904 where: short stacking energy: -79.281 Base-Backbone interact. energy: -0.155 local terms energy: -121.357586 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: 6.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -766.209373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.209373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.209373 (E_RNA) where: Base-Base interactions energy: -515.069 where: short stacking energy: -222.354 Base-Backbone interact. energy: -3.583 local terms energy: -247.557148 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -71.790 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: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -769.419292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.419292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.419292 (E_RNA) where: Base-Base interactions energy: -541.243 where: short stacking energy: -221.390 Base-Backbone interact. energy: -1.019 local terms energy: -227.156905 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -63.887 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: 454 Temperature: 1.000000 Total energy: -712.073021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.073021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.073021 (E_RNA) where: Base-Base interactions energy: -487.727 where: short stacking energy: -210.615 Base-Backbone interact. energy: -0.184 local terms energy: -224.161742 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -626.201806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.201806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.201806 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -192.793 Base-Backbone interact. energy: -1.414 local terms energy: -201.298870 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -621.068006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.068006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.068006 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -178.569 Base-Backbone interact. energy: 1.435 local terms energy: -202.957157 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -571.638474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.638474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.638474 (E_RNA) where: Base-Base interactions energy: -371.982 where: short stacking energy: -178.742 Base-Backbone interact. energy: 0.128 local terms energy: -199.785167 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -529.122483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.122483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.122483 (E_RNA) where: Base-Base interactions energy: -334.192 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.547 local terms energy: -194.383772 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -39.483 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: 454 Temperature: 1.250000 Total energy: -385.565937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.565937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.565937 (E_RNA) where: Base-Base interactions energy: -226.514 where: short stacking energy: -114.811 Base-Backbone interact. energy: -0.173 local terms energy: -158.878084 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -278.591079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.591079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.591079 (E_RNA) where: Base-Base interactions energy: -123.453 where: short stacking energy: -90.950 Base-Backbone interact. energy: -0.520 local terms energy: -154.618119 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -217.604426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.604426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.604426 (E_RNA) where: Base-Base interactions energy: -83.231 where: short stacking energy: -68.179 Base-Backbone interact. energy: 0.295 local terms energy: -134.668197 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: 1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -769.757562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.757562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.757562 (E_RNA) where: Base-Base interactions energy: -524.358 where: short stacking energy: -248.861 Base-Backbone interact. energy: -1.419 local terms energy: -243.980456 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -74.640 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -766.516706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.516706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.516706 (E_RNA) where: Base-Base interactions energy: -534.323 where: short stacking energy: -203.136 Base-Backbone interact. energy: -1.212 local terms energy: -230.981835 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -26.594 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: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -724.017127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.017127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.017127 (E_RNA) where: Base-Base interactions energy: -488.377 where: short stacking energy: -221.634 Base-Backbone interact. energy: -0.418 local terms energy: -235.222237 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -59.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -653.145345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.145345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.145345 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -195.303 Base-Backbone interact. energy: -0.968 local terms energy: -220.685735 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -52.126 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: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -631.074162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.074162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.074162 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -186.642 Base-Backbone interact. energy: -0.886 local terms energy: -212.280735 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -50.576 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: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -598.360678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.360678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.360678 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -188.010 Base-Backbone interact. energy: 1.554 local terms energy: -214.767297 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -56.442 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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -539.782429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.782429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.782429 (E_RNA) where: Base-Base interactions energy: -342.813 where: short stacking energy: -172.681 Base-Backbone interact. energy: 0.962 local terms energy: -197.931049 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -382.836064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.836064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.836064 (E_RNA) where: Base-Base interactions energy: -218.151 where: short stacking energy: -120.470 Base-Backbone interact. energy: -0.486 local terms energy: -164.199678 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -275.160516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.160516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.160516 (E_RNA) where: Base-Base interactions energy: -127.130 where: short stacking energy: -94.477 Base-Backbone interact. energy: -0.699 local terms energy: -147.330863 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -18.933 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: 455 Temperature: 1.350000 Total energy: -217.658650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.658650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.658650 (E_RNA) where: Base-Base interactions energy: -75.703 where: short stacking energy: -53.609 Base-Backbone interact. energy: 2.841 local terms energy: -144.797603 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -772.344111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.344111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.344111 (E_RNA) where: Base-Base interactions energy: -538.635 where: short stacking energy: -217.249 Base-Backbone interact. energy: -1.138 local terms energy: -232.570467 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -66.918 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: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -753.790937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.790937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.790937 (E_RNA) where: Base-Base interactions energy: -496.592 where: short stacking energy: -229.714 Base-Backbone interact. energy: -0.379 local terms energy: -256.819227 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -75.210 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: 456 Temperature: 1.000000 Total energy: -730.113370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.113370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.113370 (E_RNA) where: Base-Base interactions energy: -505.023 where: short stacking energy: -221.344 Base-Backbone interact. energy: -0.200 local terms energy: -224.889994 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -67.712 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: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -679.423215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.423215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.423215 (E_RNA) where: Base-Base interactions energy: -456.525 where: short stacking energy: -200.778 Base-Backbone interact. energy: -2.733 local terms energy: -220.164931 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -62.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -588.042425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.042425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.042425 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -179.658 Base-Backbone interact. energy: -1.047 local terms energy: -205.275941 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -557.519332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.519332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.519332 (E_RNA) where: Base-Base interactions energy: -378.568 where: short stacking energy: -162.849 Base-Backbone interact. energy: -1.315 local terms energy: -177.635809 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -493.923657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.923657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.923657 (E_RNA) where: Base-Base interactions energy: -305.246 where: short stacking energy: -148.923 Base-Backbone interact. energy: 0.137 local terms energy: -188.814030 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -397.974813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.974813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.974813 (E_RNA) where: Base-Base interactions energy: -231.360 where: short stacking energy: -132.472 Base-Backbone interact. energy: 2.788 local terms energy: -169.401978 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -250.200540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.200540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.200540 (E_RNA) where: Base-Base interactions energy: -125.002 where: short stacking energy: -64.552 Base-Backbone interact. energy: -0.586 local terms energy: -124.612610 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: 0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -202.544694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.544694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.544694 (E_RNA) where: Base-Base interactions energy: -67.340 where: short stacking energy: -46.953 Base-Backbone interact. energy: -1.303 local terms energy: -133.901233 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: 9.354 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: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -788.314193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.314193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.314193 (E_RNA) where: Base-Base interactions energy: -540.388 where: short stacking energy: -233.256 Base-Backbone interact. energy: -0.886 local terms energy: -247.039952 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -736.921406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.921406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.921406 (E_RNA) where: Base-Base interactions energy: -492.291 where: short stacking energy: -234.148 Base-Backbone interact. energy: -0.818 local terms energy: -243.812446 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -72.718 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: 457 Temperature: 1.000000 Total energy: -721.817416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.817416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.817416 (E_RNA) where: Base-Base interactions energy: -484.598 where: short stacking energy: -217.982 Base-Backbone interact. energy: -0.361 local terms energy: -236.859293 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -68.458 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: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -691.457044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.457044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.457044 (E_RNA) where: Base-Base interactions energy: -452.419 where: short stacking energy: -198.659 Base-Backbone interact. energy: -0.331 local terms energy: -238.707686 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -63.243 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: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -570.660876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.660876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.660876 (E_RNA) where: Base-Base interactions energy: -376.679 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.443 local terms energy: -193.538825 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -572.364093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.364093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.364093 (E_RNA) where: Base-Base interactions energy: -384.220 where: short stacking energy: -158.837 Base-Backbone interact. energy: -1.284 local terms energy: -186.859533 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -523.203954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.203954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.203954 (E_RNA) where: Base-Base interactions energy: -342.063 where: short stacking energy: -167.753 Base-Backbone interact. energy: -1.156 local terms energy: -179.985189 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -35.368 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -396.243945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.243945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.243945 (E_RNA) where: Base-Base interactions energy: -237.138 where: short stacking energy: -125.695 Base-Backbone interact. energy: -0.606 local terms energy: -158.499651 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -25.571 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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -232.483821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.483821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.483821 (E_RNA) where: Base-Base interactions energy: -83.670 where: short stacking energy: -77.086 Base-Backbone interact. energy: -0.847 local terms energy: -147.966736 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -9.042 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: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -264.184257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.184257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.184257 (E_RNA) where: Base-Base interactions energy: -132.216 where: short stacking energy: -93.160 Base-Backbone interact. energy: -1.040 local terms energy: -130.928141 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -789.103303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.103303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.103303 (E_RNA) where: Base-Base interactions energy: -545.630 where: short stacking energy: -237.206 Base-Backbone interact. energy: -1.522 local terms energy: -241.952098 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -66.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -766.794260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.794260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.794260 (E_RNA) where: Base-Base interactions energy: -528.491 where: short stacking energy: -237.393 Base-Backbone interact. energy: 1.693 local terms energy: -239.996303 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -69.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -728.939387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.939387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.939387 (E_RNA) where: Base-Base interactions energy: -490.607 where: short stacking energy: -230.705 Base-Backbone interact. energy: -0.302 local terms energy: -238.030135 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -63.179 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: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -670.013605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.013605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.013605 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -204.279 Base-Backbone interact. energy: 0.503 local terms energy: -229.893506 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -63.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -591.350393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.350393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.350393 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -168.895 Base-Backbone interact. energy: 1.312 local terms energy: -199.251427 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -546.566336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.566336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.566336 (E_RNA) where: Base-Base interactions energy: -360.658 where: short stacking energy: -166.070 Base-Backbone interact. energy: -3.272 local terms energy: -182.636199 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -484.103154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.103154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.103154 (E_RNA) where: Base-Base interactions energy: -319.947 where: short stacking energy: -153.843 Base-Backbone interact. energy: -1.007 local terms energy: -163.149333 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -27.029 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: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -414.519906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.519906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.519906 (E_RNA) where: Base-Base interactions energy: -250.661 where: short stacking energy: -126.149 Base-Backbone interact. energy: 1.917 local terms energy: -165.776461 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -223.089431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.089431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.089431 (E_RNA) where: Base-Base interactions energy: -86.029 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.195 local terms energy: -136.866154 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -261.396255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.396255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.396255 (E_RNA) where: Base-Base interactions energy: -130.971 where: short stacking energy: -74.700 Base-Backbone interact. energy: -2.343 local terms energy: -128.081573 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -783.284016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.284016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.284016 (E_RNA) where: Base-Base interactions energy: -539.389 where: short stacking energy: -218.183 Base-Backbone interact. energy: -1.198 local terms energy: -242.697171 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -776.095372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.095372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.095372 (E_RNA) where: Base-Base interactions energy: -520.739 where: short stacking energy: -242.638 Base-Backbone interact. energy: -0.407 local terms energy: -254.949520 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -69.777 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -716.678985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.678985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.678985 (E_RNA) where: Base-Base interactions energy: -473.033 where: short stacking energy: -210.262 Base-Backbone interact. energy: -1.508 local terms energy: -242.138167 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -40.883 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: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -656.750308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.750308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.750308 (E_RNA) where: Base-Base interactions energy: -445.356 where: short stacking energy: -189.265 Base-Backbone interact. energy: -0.990 local terms energy: -210.404231 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -607.303238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.303238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.303238 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -158.281 Base-Backbone interact. energy: -2.126 local terms energy: -187.408803 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -547.185318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.185318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.185318 (E_RNA) where: Base-Base interactions energy: -354.578 where: short stacking energy: -165.041 Base-Backbone interact. energy: -1.372 local terms energy: -191.235539 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -550.058296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.058296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.058296 (E_RNA) where: Base-Base interactions energy: -340.493 where: short stacking energy: -160.182 Base-Backbone interact. energy: -1.966 local terms energy: -207.599522 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -43.057 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: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -354.518332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.518332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.518332 (E_RNA) where: Base-Base interactions energy: -205.777 where: short stacking energy: -105.782 Base-Backbone interact. energy: 0.331 local terms energy: -149.072065 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -228.251030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.251030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.251030 (E_RNA) where: Base-Base interactions energy: -87.680 where: short stacking energy: -80.168 Base-Backbone interact. energy: 0.900 local terms energy: -141.471401 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -10.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -259.388872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.388872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.388872 (E_RNA) where: Base-Base interactions energy: -129.595 where: short stacking energy: -64.156 Base-Backbone interact. energy: -0.349 local terms energy: -129.444509 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: 14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -756.660682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.660682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.660682 (E_RNA) where: Base-Base interactions energy: -531.881 where: short stacking energy: -223.597 Base-Backbone interact. energy: -1.001 local terms energy: -223.778066 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -58.980 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -768.936900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.936900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.936900 (E_RNA) where: Base-Base interactions energy: -516.699 where: short stacking energy: -249.351 Base-Backbone interact. energy: -0.543 local terms energy: -251.694286 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -72.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -721.893766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.893766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.893766 (E_RNA) where: Base-Base interactions energy: -489.757 where: short stacking energy: -223.423 Base-Backbone interact. energy: -0.857 local terms energy: -231.280602 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -64.174 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -698.178981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.178981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.178981 (E_RNA) where: Base-Base interactions energy: -473.251 where: short stacking energy: -210.964 Base-Backbone interact. energy: 1.180 local terms energy: -226.108535 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -60.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -588.749263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.749263 (E_RNA) where: Base-Base interactions energy: -374.700 where: short stacking energy: -147.995 Base-Backbone interact. energy: -1.642 local terms energy: -212.407282 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -36.103 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: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -636.432205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.432205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.432205 (E_RNA) where: Base-Base interactions energy: -458.654 where: short stacking energy: -196.972 Base-Backbone interact. energy: 0.017 local terms energy: -177.795294 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -24.363 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: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -523.446506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.446506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.446506 (E_RNA) where: Base-Base interactions energy: -331.225 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.248 local terms energy: -191.972769 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -398.733198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.733198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.733198 (E_RNA) where: Base-Base interactions energy: -221.785 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.180 local terms energy: -176.768355 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -266.052612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.052612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.052612 (E_RNA) where: Base-Base interactions energy: -129.797 where: short stacking energy: -85.945 Base-Backbone interact. energy: -0.452 local terms energy: -135.804078 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: 3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -223.296213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.296213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.296213 (E_RNA) where: Base-Base interactions energy: -85.196 where: short stacking energy: -80.853 Base-Backbone interact. energy: -0.506 local terms energy: -137.595085 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -767.672332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.672332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.672332 (E_RNA) where: Base-Base interactions energy: -538.249 where: short stacking energy: -216.098 Base-Backbone interact. energy: -1.043 local terms energy: -228.379660 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -62.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -766.084852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.084852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.084852 (E_RNA) where: Base-Base interactions energy: -519.036 where: short stacking energy: -236.375 Base-Backbone interact. energy: -0.885 local terms energy: -246.164832 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -72.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -710.706328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.706328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.706328 (E_RNA) where: Base-Base interactions energy: -472.513 where: short stacking energy: -213.917 Base-Backbone interact. energy: -1.482 local terms energy: -236.711430 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -62.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -652.508780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.508780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.508780 (E_RNA) where: Base-Base interactions energy: -414.390 where: short stacking energy: -184.144 Base-Backbone interact. energy: -0.297 local terms energy: -237.822302 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -57.444 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: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -620.171552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.171552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.171552 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -176.640 Base-Backbone interact. energy: 0.527 local terms energy: -199.994130 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -600.379545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.379545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.379545 (E_RNA) where: Base-Base interactions energy: -400.200 where: short stacking energy: -172.684 Base-Backbone interact. energy: -1.868 local terms energy: -198.311599 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -518.702093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.702093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.702093 (E_RNA) where: Base-Base interactions energy: -341.248 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.512 local terms energy: -176.942682 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -41.657 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: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -381.197366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.197366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.197366 (E_RNA) where: Base-Base interactions energy: -239.142 where: short stacking energy: -129.372 Base-Backbone interact. energy: 4.700 local terms energy: -146.755912 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -22.743 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: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -229.948902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.948902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.948902 (E_RNA) where: Base-Base interactions energy: -79.837 where: short stacking energy: -67.959 Base-Backbone interact. energy: -1.949 local terms energy: -148.163393 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: 5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -206.401510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.401510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.401510 (E_RNA) where: Base-Base interactions energy: -80.583 where: short stacking energy: -63.042 Base-Backbone interact. energy: 1.384 local terms energy: -127.202430 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: 3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -775.727997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.727997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.727997 (E_RNA) where: Base-Base interactions energy: -531.128 where: short stacking energy: -248.440 Base-Backbone interact. energy: -1.118 local terms energy: -243.481656 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -73.980 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: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -754.847107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.847107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.847107 (E_RNA) where: Base-Base interactions energy: -521.379 where: short stacking energy: -208.175 Base-Backbone interact. energy: -1.514 local terms energy: -231.953783 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -30.982 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -751.649744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.649744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.649744 (E_RNA) where: Base-Base interactions energy: -505.924 where: short stacking energy: -219.991 Base-Backbone interact. energy: -1.879 local terms energy: -243.847088 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -63.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -690.932306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.932306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.932306 (E_RNA) where: Base-Base interactions energy: -463.286 where: short stacking energy: -207.122 Base-Backbone interact. energy: -1.728 local terms energy: -225.918464 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -28.668 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: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -621.218055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.218055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.218055 (E_RNA) where: Base-Base interactions energy: -410.982 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.391 local terms energy: -209.845131 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -45.963 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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -552.903356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.903356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.903356 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -148.226 Base-Backbone interact. energy: -1.189 local terms energy: -183.182642 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -31.487 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: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -525.345316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.345316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.345316 (E_RNA) where: Base-Base interactions energy: -333.331 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.448 local terms energy: -191.566104 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -43.747 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: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -380.434466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.434466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.434466 (E_RNA) where: Base-Base interactions energy: -208.064 where: short stacking energy: -130.815 Base-Backbone interact. energy: -1.354 local terms energy: -171.016136 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -229.955895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.955895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.955895 (E_RNA) where: Base-Base interactions energy: -95.874 where: short stacking energy: -78.475 Base-Backbone interact. energy: 0.927 local terms energy: -135.008539 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -211.157590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.157590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.157590 (E_RNA) where: Base-Base interactions energy: -76.241 where: short stacking energy: -60.812 Base-Backbone interact. energy: -0.838 local terms energy: -134.079425 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -785.702745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.702745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.702745 (E_RNA) where: Base-Base interactions energy: -531.445 where: short stacking energy: -235.808 Base-Backbone interact. energy: -1.063 local terms energy: -253.194400 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -748.978458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.978458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.978458 (E_RNA) where: Base-Base interactions energy: -521.523 where: short stacking energy: -209.537 Base-Backbone interact. energy: -1.355 local terms energy: -226.099633 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -717.784827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.784827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.784827 (E_RNA) where: Base-Base interactions energy: -480.141 where: short stacking energy: -221.991 Base-Backbone interact. energy: 0.140 local terms energy: -237.783814 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -660.237170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.237170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.237170 (E_RNA) where: Base-Base interactions energy: -424.420 where: short stacking energy: -209.480 Base-Backbone interact. energy: -0.930 local terms energy: -234.886726 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -625.600237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.600237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.600237 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.554 local terms energy: -212.597936 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -584.377452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.377452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377452 (E_RNA) where: Base-Base interactions energy: -391.963 where: short stacking energy: -165.011 Base-Backbone interact. energy: 4.531 local terms energy: -196.946372 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -523.792584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.792584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.792584 (E_RNA) where: Base-Base interactions energy: -337.077 where: short stacking energy: -146.089 Base-Backbone interact. energy: -1.527 local terms energy: -185.188063 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -30.123 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: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -422.960812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.960812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.960812 (E_RNA) where: Base-Base interactions energy: -264.658 where: short stacking energy: -133.114 Base-Backbone interact. energy: 0.902 local terms energy: -159.205243 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -27.511 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: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -211.459177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.459177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.459177 (E_RNA) where: Base-Base interactions energy: -75.078 where: short stacking energy: -76.895 Base-Backbone interact. energy: -1.517 local terms energy: -134.864145 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -6.351 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: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -256.761258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.761258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.761258 (E_RNA) where: Base-Base interactions energy: -134.042 where: short stacking energy: -55.047 Base-Backbone interact. energy: -0.091 local terms energy: -122.628529 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: 2.492 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -777.131795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.131795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.131795 (E_RNA) where: Base-Base interactions energy: -525.292 where: short stacking energy: -240.915 Base-Backbone interact. energy: -1.097 local terms energy: -250.743673 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -70.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -760.139172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.139172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.139172 (E_RNA) where: Base-Base interactions energy: -533.100 where: short stacking energy: -211.073 Base-Backbone interact. energy: -1.156 local terms energy: -225.883736 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -59.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -714.996552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.996552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.996552 (E_RNA) where: Base-Base interactions energy: -474.540 where: short stacking energy: -205.594 Base-Backbone interact. energy: -1.240 local terms energy: -239.216920 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -34.265 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: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -665.442215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.442215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.442215 (E_RNA) where: Base-Base interactions energy: -449.234 where: short stacking energy: -198.653 Base-Backbone interact. energy: 0.671 local terms energy: -216.879043 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -617.517308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.517308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.517308 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.872 local terms energy: -204.531300 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -51.546 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: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -572.707496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.707496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.707496 (E_RNA) where: Base-Base interactions energy: -383.147 where: short stacking energy: -166.781 Base-Backbone interact. energy: 1.386 local terms energy: -190.946824 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -540.886699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.886699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.886699 (E_RNA) where: Base-Base interactions energy: -333.660 where: short stacking energy: -156.945 Base-Backbone interact. energy: -1.351 local terms energy: -205.876434 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -46.091 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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -424.995434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.995434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.995434 (E_RNA) where: Base-Base interactions energy: -248.284 where: short stacking energy: -122.607 Base-Backbone interact. energy: 0.378 local terms energy: -177.089337 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -299.943304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.943304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.943304 (E_RNA) where: Base-Base interactions energy: -145.486 where: short stacking energy: -82.055 Base-Backbone interact. energy: 0.573 local terms energy: -155.030205 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -209.648436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.648436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.648436 (E_RNA) where: Base-Base interactions energy: -75.910 where: short stacking energy: -68.412 Base-Backbone interact. energy: 0.787 local terms energy: -134.524962 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -8.164 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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -772.306555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.306555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.306555 (E_RNA) where: Base-Base interactions energy: -531.363 where: short stacking energy: -233.015 Base-Backbone interact. energy: -2.172 local terms energy: -238.771666 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -70.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -746.624964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.624964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.624964 (E_RNA) where: Base-Base interactions energy: -513.677 where: short stacking energy: -203.722 Base-Backbone interact. energy: -2.047 local terms energy: -230.901100 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -709.714094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.714094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.714094 (E_RNA) where: Base-Base interactions energy: -467.305 where: short stacking energy: -216.507 Base-Backbone interact. energy: -1.134 local terms energy: -241.275162 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -60.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -662.725626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.725626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.725626 (E_RNA) where: Base-Base interactions energy: -447.060 where: short stacking energy: -199.542 Base-Backbone interact. energy: -1.089 local terms energy: -214.576683 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -60.639 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -614.796974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.796974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.796974 (E_RNA) where: Base-Base interactions energy: -414.316 where: short stacking energy: -179.768 Base-Backbone interact. energy: -2.061 local terms energy: -198.420215 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -545.235271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.235271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.235271 (E_RNA) where: Base-Base interactions energy: -348.033 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.739 local terms energy: -196.462902 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -549.768297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.768297 (E_RNA) where: Base-Base interactions energy: -357.356 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.329 local terms energy: -192.083296 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -34.014 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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -412.225773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.225773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.225773 (E_RNA) where: Base-Base interactions energy: -245.043 where: short stacking energy: -117.958 Base-Backbone interact. energy: -0.780 local terms energy: -166.403580 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -311.589454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.589454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.589454 (E_RNA) where: Base-Base interactions energy: -159.194 where: short stacking energy: -109.184 Base-Backbone interact. energy: 0.756 local terms energy: -153.151442 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -199.086842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.086842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.086842 (E_RNA) where: Base-Base interactions energy: -64.339 where: short stacking energy: -45.998 Base-Backbone interact. energy: -2.170 local terms energy: -132.578140 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: 2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -777.538929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.538929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.538929 (E_RNA) where: Base-Base interactions energy: -527.015 where: short stacking energy: -244.177 Base-Backbone interact. energy: -0.918 local terms energy: -249.605847 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -70.552 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: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -759.872867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.872867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.872867 (E_RNA) where: Base-Base interactions energy: -531.518 where: short stacking energy: -204.339 Base-Backbone interact. energy: -1.469 local terms energy: -226.885289 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -712.540931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.540931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.540931 (E_RNA) where: Base-Base interactions energy: -483.197 where: short stacking energy: -210.698 Base-Backbone interact. energy: 0.675 local terms energy: -230.018850 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -59.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -679.851623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.851623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.851623 (E_RNA) where: Base-Base interactions energy: -473.050 where: short stacking energy: -211.074 Base-Backbone interact. energy: -0.368 local terms energy: -206.433601 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -57.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -590.437910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437910 (E_RNA) where: Base-Base interactions energy: -400.461 where: short stacking energy: -168.824 Base-Backbone interact. energy: 1.060 local terms energy: -191.037135 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -533.968955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.968955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.968955 (E_RNA) where: Base-Base interactions energy: -325.561 where: short stacking energy: -150.677 Base-Backbone interact. energy: -1.362 local terms energy: -207.045620 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -40.324 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: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -548.009080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.009080 (E_RNA) where: Base-Base interactions energy: -349.775 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.472 local terms energy: -197.761818 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -36.636 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: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -421.407007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.407007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.407007 (E_RNA) where: Base-Base interactions energy: -248.311 where: short stacking energy: -137.196 Base-Backbone interact. energy: -0.472 local terms energy: -172.624422 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -278.949536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.949536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.949536 (E_RNA) where: Base-Base interactions energy: -145.421 where: short stacking energy: -94.066 Base-Backbone interact. energy: -1.951 local terms energy: -131.577924 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -205.701766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.701766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.701766 (E_RNA) where: Base-Base interactions energy: -89.098 where: short stacking energy: -68.511 Base-Backbone interact. energy: -0.135 local terms energy: -116.468013 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: 7.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -778.274785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.274785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.274785 (E_RNA) where: Base-Base interactions energy: -527.466 where: short stacking energy: -239.733 Base-Backbone interact. energy: -1.713 local terms energy: -249.095206 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -70.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -746.393438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.393438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.393438 (E_RNA) where: Base-Base interactions energy: -526.094 where: short stacking energy: -217.910 Base-Backbone interact. energy: -0.627 local terms energy: -219.673199 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -60.629 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: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -711.068639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.068639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.068639 (E_RNA) where: Base-Base interactions energy: -484.962 where: short stacking energy: -207.322 Base-Backbone interact. energy: -3.216 local terms energy: -222.890428 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -691.844799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.844799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.844799 (E_RNA) where: Base-Base interactions energy: -474.727 where: short stacking energy: -209.851 Base-Backbone interact. energy: 0.930 local terms energy: -218.048215 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -56.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -610.519997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.519997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.519997 (E_RNA) where: Base-Base interactions energy: -403.354 where: short stacking energy: -162.072 Base-Backbone interact. energy: -1.706 local terms energy: -205.460071 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -575.410232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.410232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.410232 (E_RNA) where: Base-Base interactions energy: -379.767 where: short stacking energy: -177.862 Base-Backbone interact. energy: -0.520 local terms energy: -195.123089 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -539.150389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.150389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.150389 (E_RNA) where: Base-Base interactions energy: -359.819 where: short stacking energy: -159.534 Base-Backbone interact. energy: 0.763 local terms energy: -180.094924 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -28.225 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: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -402.479912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.479912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.479912 (E_RNA) where: Base-Base interactions energy: -251.663 where: short stacking energy: -127.412 Base-Backbone interact. energy: -0.251 local terms energy: -150.566151 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -26.612 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: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -224.401442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.401442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.401442 (E_RNA) where: Base-Base interactions energy: -81.796 where: short stacking energy: -64.181 Base-Backbone interact. energy: 0.694 local terms energy: -143.299838 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: 1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -234.997393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.997393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.997393 (E_RNA) where: Base-Base interactions energy: -110.193 where: short stacking energy: -46.542 Base-Backbone interact. energy: -0.079 local terms energy: -124.725643 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -790.112056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.112056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.112056 (E_RNA) where: Base-Base interactions energy: -545.456 where: short stacking energy: -246.196 Base-Backbone interact. energy: 0.351 local terms energy: -245.006749 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -71.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -753.026697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.026697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.026697 (E_RNA) where: Base-Base interactions energy: -532.771 where: short stacking energy: -215.357 Base-Backbone interact. energy: -0.288 local terms energy: -219.968057 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -59.044 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: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -698.825120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.825120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.825120 (E_RNA) where: Base-Base interactions energy: -478.281 where: short stacking energy: -207.088 Base-Backbone interact. energy: 0.693 local terms energy: -221.237377 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -677.866717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.866717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.866717 (E_RNA) where: Base-Base interactions energy: -472.114 where: short stacking energy: -197.466 Base-Backbone interact. energy: -1.875 local terms energy: -203.877818 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -625.309342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.309342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.309342 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -186.259 Base-Backbone interact. energy: -1.223 local terms energy: -212.090917 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -45.848 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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -577.104837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.104837 (E_RNA) where: Base-Base interactions energy: -384.764 where: short stacking energy: -183.017 Base-Backbone interact. energy: -1.411 local terms energy: -190.929707 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -566.648351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.648351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.648351 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.124 local terms energy: -177.633953 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -435.843737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.843737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.843737 (E_RNA) where: Base-Base interactions energy: -256.538 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.643 local terms energy: -178.662803 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -222.379034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.379034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.379034 (E_RNA) where: Base-Base interactions energy: -91.882 where: short stacking energy: -52.542 Base-Backbone interact. energy: -1.116 local terms energy: -129.381634 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: 10.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -207.637051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.637051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.637051 (E_RNA) where: Base-Base interactions energy: -88.662 where: short stacking energy: -78.228 Base-Backbone interact. energy: -0.545 local terms energy: -118.429862 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -787.105135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.105135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.105135 (E_RNA) where: Base-Base interactions energy: -530.761 where: short stacking energy: -241.000 Base-Backbone interact. energy: -0.833 local terms energy: -255.511122 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -72.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -748.762715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.762715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.762715 (E_RNA) where: Base-Base interactions energy: -521.266 where: short stacking energy: -207.185 Base-Backbone interact. energy: 0.255 local terms energy: -227.752073 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -713.812808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.812808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.812808 (E_RNA) where: Base-Base interactions energy: -478.465 where: short stacking energy: -210.163 Base-Backbone interact. energy: -0.406 local terms energy: -234.942374 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -58.651 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -689.224663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.224663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.224663 (E_RNA) where: Base-Base interactions energy: -471.241 where: short stacking energy: -210.771 Base-Backbone interact. energy: -0.653 local terms energy: -217.330961 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -54.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -614.583959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.583959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.583959 (E_RNA) where: Base-Base interactions energy: -401.825 where: short stacking energy: -183.238 Base-Backbone interact. energy: 0.706 local terms energy: -213.465574 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -601.922665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.922665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.922665 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -181.499 Base-Backbone interact. energy: -0.404 local terms energy: -210.254860 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -53.891 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: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -560.141844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.141844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.141844 (E_RNA) where: Base-Base interactions energy: -362.413 where: short stacking energy: -158.614 Base-Backbone interact. energy: 0.022 local terms energy: -197.751120 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -35.845 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: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -413.588803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.588803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.588803 (E_RNA) where: Base-Base interactions energy: -254.140 where: short stacking energy: -132.530 Base-Backbone interact. energy: 2.077 local terms energy: -161.525707 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -21.916 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: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -225.777470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.777470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.777470 (E_RNA) where: Base-Base interactions energy: -78.599 where: short stacking energy: -71.211 Base-Backbone interact. energy: 0.276 local terms energy: -147.454703 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -200.629421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.629421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.629421 (E_RNA) where: Base-Base interactions energy: -58.557 where: short stacking energy: -57.866 Base-Backbone interact. energy: -0.633 local terms energy: -141.439764 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -775.266989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.266989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.266989 (E_RNA) where: Base-Base interactions energy: -540.007 where: short stacking energy: -237.840 Base-Backbone interact. energy: -1.645 local terms energy: -233.614782 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -756.779839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.779839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.779839 (E_RNA) where: Base-Base interactions energy: -514.460 where: short stacking energy: -209.892 Base-Backbone interact. energy: -1.201 local terms energy: -241.118813 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -63.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -678.211813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.211813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.211813 (E_RNA) where: Base-Base interactions energy: -454.822 where: short stacking energy: -212.901 Base-Backbone interact. energy: 0.143 local terms energy: -223.532817 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -53.876 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: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -673.961739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.961739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.961739 (E_RNA) where: Base-Base interactions energy: -458.904 where: short stacking energy: -215.303 Base-Backbone interact. energy: -1.046 local terms energy: -214.011500 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -66.828 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: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -618.328653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.328653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.328653 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.720 local terms energy: -202.108505 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -576.593188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.593188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.593188 (E_RNA) where: Base-Base interactions energy: -373.715 where: short stacking energy: -184.440 Base-Backbone interact. energy: -0.963 local terms energy: -201.915542 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -551.899818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.899818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.899818 (E_RNA) where: Base-Base interactions energy: -362.371 where: short stacking energy: -150.601 Base-Backbone interact. energy: 1.093 local terms energy: -190.621440 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -371.056327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.056327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.056327 (E_RNA) where: Base-Base interactions energy: -208.913 where: short stacking energy: -111.059 Base-Backbone interact. energy: -0.776 local terms energy: -161.367728 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -16.247 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: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -218.603700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.603700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.603700 (E_RNA) where: Base-Base interactions energy: -69.818 where: short stacking energy: -67.047 Base-Backbone interact. energy: 0.035 local terms energy: -148.820282 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -241.554276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.554276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.554276 (E_RNA) where: Base-Base interactions energy: -103.035 where: short stacking energy: -75.190 Base-Backbone interact. energy: -0.082 local terms energy: -138.436965 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -24.440 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: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -781.090809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.090809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.090809 (E_RNA) where: Base-Base interactions energy: -532.410 where: short stacking energy: -240.455 Base-Backbone interact. energy: -0.183 local terms energy: -248.497586 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -753.358998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.358998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.358998 (E_RNA) where: Base-Base interactions energy: -525.049 where: short stacking energy: -213.430 Base-Backbone interact. energy: -1.561 local terms energy: -226.749264 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -65.344 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: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -677.272375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.272375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.272375 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -184.990 Base-Backbone interact. energy: -1.537 local terms energy: -237.372847 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -56.154 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: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -683.202834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.202834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.202834 (E_RNA) where: Base-Base interactions energy: -464.231 where: short stacking energy: -216.217 Base-Backbone interact. energy: -2.405 local terms energy: -216.567157 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -62.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -631.396778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.396778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.396778 (E_RNA) where: Base-Base interactions energy: -440.389 where: short stacking energy: -183.048 Base-Backbone interact. energy: -3.046 local terms energy: -187.961704 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -553.321094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.321094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.321094 (E_RNA) where: Base-Base interactions energy: -342.900 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.725 local terms energy: -209.695545 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -41.254 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: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -550.196556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.196556 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -145.393 Base-Backbone interact. energy: -1.729 local terms energy: -177.191262 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -374.573229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.573229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.573229 (E_RNA) where: Base-Base interactions energy: -236.676 where: short stacking energy: -125.947 Base-Backbone interact. energy: -1.288 local terms energy: -136.609197 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -240.661646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.661646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.661646 (E_RNA) where: Base-Base interactions energy: -102.480 where: short stacking energy: -72.430 Base-Backbone interact. energy: -0.496 local terms energy: -137.685741 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: 5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -233.051384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.051384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.051384 (E_RNA) where: Base-Base interactions energy: -122.954 where: short stacking energy: -80.270 Base-Backbone interact. energy: 0.675 local terms energy: -110.772003 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -786.286094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.286094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.286094 (E_RNA) where: Base-Base interactions energy: -537.562 where: short stacking energy: -234.124 Base-Backbone interact. energy: -1.457 local terms energy: -247.267362 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -63.531 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: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -757.221458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.221458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.221458 (E_RNA) where: Base-Base interactions energy: -533.204 where: short stacking energy: -232.132 Base-Backbone interact. energy: -1.563 local terms energy: -222.455139 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -66.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -688.940234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.940234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.940234 (E_RNA) where: Base-Base interactions energy: -448.249 where: short stacking energy: -204.056 Base-Backbone interact. energy: -2.555 local terms energy: -238.135749 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -39.646 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -676.566709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.566709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.566709 (E_RNA) where: Base-Base interactions energy: -460.971 where: short stacking energy: -206.188 Base-Backbone interact. energy: -1.107 local terms energy: -214.488201 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -63.998 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: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -587.884911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884911 (E_RNA) where: Base-Base interactions energy: -378.825 where: short stacking energy: -173.649 Base-Backbone interact. energy: -1.660 local terms energy: -207.400368 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -601.196710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.196710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196710 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -170.480 Base-Backbone interact. energy: -3.131 local terms energy: -201.473832 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -44.766 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: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -534.658900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.658900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.658900 (E_RNA) where: Base-Base interactions energy: -371.907 where: short stacking energy: -141.888 Base-Backbone interact. energy: -2.462 local terms energy: -160.289467 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -342.781447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.781447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.781447 (E_RNA) where: Base-Base interactions energy: -188.562 where: short stacking energy: -115.932 Base-Backbone interact. energy: -2.017 local terms energy: -152.202260 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -249.528555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.528555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.528555 (E_RNA) where: Base-Base interactions energy: -96.580 where: short stacking energy: -69.061 Base-Backbone interact. energy: 1.852 local terms energy: -154.800739 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -220.784902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.784902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.784902 (E_RNA) where: Base-Base interactions energy: -101.865 where: short stacking energy: -57.690 Base-Backbone interact. energy: 3.978 local terms energy: -122.898355 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: 11.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -771.814693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.814693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.814693 (E_RNA) where: Base-Base interactions energy: -541.472 where: short stacking energy: -224.308 Base-Backbone interact. energy: -0.809 local terms energy: -229.534282 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -67.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -770.659544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.659544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.659544 (E_RNA) where: Base-Base interactions energy: -524.240 where: short stacking energy: -228.359 Base-Backbone interact. energy: -2.138 local terms energy: -244.280858 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -69.587 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: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -674.407195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.407195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.407195 (E_RNA) where: Base-Base interactions energy: -446.763 where: short stacking energy: -201.025 Base-Backbone interact. energy: -2.006 local terms energy: -225.638247 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -56.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -684.696270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.696270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.696270 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -201.208 Base-Backbone interact. energy: -1.735 local terms energy: -236.975474 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -60.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -592.951043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951043 (E_RNA) where: Base-Base interactions energy: -388.892 where: short stacking energy: -190.552 Base-Backbone interact. energy: -0.718 local terms energy: -203.340684 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -578.677327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.677327 (E_RNA) where: Base-Base interactions energy: -391.088 where: short stacking energy: -177.697 Base-Backbone interact. energy: -0.166 local terms energy: -187.423810 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -22.646 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -552.281560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.281560 (E_RNA) where: Base-Base interactions energy: -367.688 where: short stacking energy: -148.301 Base-Backbone interact. energy: -1.006 local terms energy: -183.587308 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -379.226712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.226712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.226712 (E_RNA) where: Base-Base interactions energy: -217.591 where: short stacking energy: -118.690 Base-Backbone interact. energy: -0.717 local terms energy: -160.918413 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -234.876637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.876637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.876637 (E_RNA) where: Base-Base interactions energy: -90.129 where: short stacking energy: -80.576 Base-Backbone interact. energy: -0.722 local terms energy: -144.025305 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -13.896 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: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -202.835644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.835644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.835644 (E_RNA) where: Base-Base interactions energy: -79.262 where: short stacking energy: -66.136 Base-Backbone interact. energy: 3.204 local terms energy: -126.777292 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: 2.526 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: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -767.152790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.152790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.152790 (E_RNA) where: Base-Base interactions energy: -532.663 where: short stacking energy: -220.033 Base-Backbone interact. energy: -1.599 local terms energy: -232.891394 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -62.167 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: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -757.727775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.727775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.727775 (E_RNA) where: Base-Base interactions energy: -526.918 where: short stacking energy: -239.726 Base-Backbone interact. energy: -0.340 local terms energy: -230.470298 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -709.060353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.060353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.060353 (E_RNA) where: Base-Base interactions energy: -486.334 where: short stacking energy: -194.739 Base-Backbone interact. energy: -3.318 local terms energy: -219.408942 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -62.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -656.400386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.400386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.400386 (E_RNA) where: Base-Base interactions energy: -430.430 where: short stacking energy: -200.719 Base-Backbone interact. energy: -0.593 local terms energy: -225.377513 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -24.704 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: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -578.906002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.906002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.906002 (E_RNA) where: Base-Base interactions energy: -366.361 where: short stacking energy: -171.792 Base-Backbone interact. energy: -1.120 local terms energy: -211.425003 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -554.737312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.737312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.737312 (E_RNA) where: Base-Base interactions energy: -362.619 where: short stacking energy: -148.523 Base-Backbone interact. energy: -2.951 local terms energy: -189.167929 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -36.829 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -545.558081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.558081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.558081 (E_RNA) where: Base-Base interactions energy: -359.757 where: short stacking energy: -158.169 Base-Backbone interact. energy: -1.797 local terms energy: -184.003669 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -367.735853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.735853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.735853 (E_RNA) where: Base-Base interactions energy: -199.517 where: short stacking energy: -112.558 Base-Backbone interact. energy: 2.216 local terms energy: -170.434933 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -21.945 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: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -238.017098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.017098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.017098 (E_RNA) where: Base-Base interactions energy: -87.409 where: short stacking energy: -78.514 Base-Backbone interact. energy: -1.407 local terms energy: -149.200296 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -200.980350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.980350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.980350 (E_RNA) where: Base-Base interactions energy: -71.670 where: short stacking energy: -64.719 Base-Backbone interact. energy: -1.558 local terms energy: -127.752433 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -3.000 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: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -784.120638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.120638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.120638 (E_RNA) where: Base-Base interactions energy: -551.600 where: short stacking energy: -222.934 Base-Backbone interact. energy: -0.890 local terms energy: -231.630452 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -61.493 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -761.995001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.995001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.995001 (E_RNA) where: Base-Base interactions energy: -516.222 where: short stacking energy: -214.545 Base-Backbone interact. energy: -1.118 local terms energy: -244.655089 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -63.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -709.680867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.680867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.680867 (E_RNA) where: Base-Base interactions energy: -471.102 where: short stacking energy: -204.019 Base-Backbone interact. energy: -0.272 local terms energy: -238.306738 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -659.197657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.197657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.197657 (E_RNA) where: Base-Base interactions energy: -433.915 where: short stacking energy: -201.288 Base-Backbone interact. energy: 1.050 local terms energy: -226.333558 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -62.163 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: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -551.425359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.425359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.425359 (E_RNA) where: Base-Base interactions energy: -358.994 where: short stacking energy: -167.193 Base-Backbone interact. energy: -1.037 local terms energy: -191.393876 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -41.115 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: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -555.406273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.406273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.406273 (E_RNA) where: Base-Base interactions energy: -371.059 where: short stacking energy: -157.052 Base-Backbone interact. energy: -1.202 local terms energy: -183.146207 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -547.261385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.261385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.261385 (E_RNA) where: Base-Base interactions energy: -360.793 where: short stacking energy: -163.789 Base-Backbone interact. energy: -1.445 local terms energy: -185.022884 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -394.299928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.299928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.299928 (E_RNA) where: Base-Base interactions energy: -220.069 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.380 local terms energy: -173.850865 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -216.761985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.761985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.761985 (E_RNA) where: Base-Base interactions energy: -91.443 where: short stacking energy: -80.836 Base-Backbone interact. energy: 2.221 local terms energy: -127.539732 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: 3.483 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: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -206.614254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.614254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.614254 (E_RNA) where: Base-Base interactions energy: -63.775 where: short stacking energy: -61.332 Base-Backbone interact. energy: -0.375 local terms energy: -142.464603 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: 5.990 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: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -758.098267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.098267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.098267 (E_RNA) where: Base-Base interactions energy: -517.086 where: short stacking energy: -199.496 Base-Backbone interact. energy: -1.777 local terms energy: -239.234969 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -58.058 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -760.854654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.854654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.854654 (E_RNA) where: Base-Base interactions energy: -516.590 where: short stacking energy: -226.604 Base-Backbone interact. energy: -1.421 local terms energy: -242.843468 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -64.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -678.246542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.246542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.246542 (E_RNA) where: Base-Base interactions energy: -451.994 where: short stacking energy: -214.644 Base-Backbone interact. energy: -1.167 local terms energy: -225.085863 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -62.007 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: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -723.309896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.309896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.309896 (E_RNA) where: Base-Base interactions energy: -495.086 where: short stacking energy: -225.402 Base-Backbone interact. energy: 1.328 local terms energy: -229.551508 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -71.868 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -592.013375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.013375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.013375 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -164.722 Base-Backbone interact. energy: -1.278 local terms energy: -184.471213 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -47.386 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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -564.399961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.399961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.399961 (E_RNA) where: Base-Base interactions energy: -366.208 where: short stacking energy: -183.564 Base-Backbone interact. energy: -0.263 local terms energy: -197.929769 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -45.198 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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -562.206917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.206917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.206917 (E_RNA) where: Base-Base interactions energy: -392.582 where: short stacking energy: -175.247 Base-Backbone interact. energy: -0.410 local terms energy: -169.214784 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -380.031174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.031174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.031174 (E_RNA) where: Base-Base interactions energy: -219.135 where: short stacking energy: -124.734 Base-Backbone interact. energy: 3.818 local terms energy: -164.713711 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -246.650547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.650547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.650547 (E_RNA) where: Base-Base interactions energy: -90.461 where: short stacking energy: -55.885 Base-Backbone interact. energy: 2.576 local terms energy: -158.765289 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -3.394 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: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -215.543864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.543864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.543864 (E_RNA) where: Base-Base interactions energy: -70.558 where: short stacking energy: -68.414 Base-Backbone interact. energy: -0.465 local terms energy: -144.520875 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -10.378 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: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -764.901848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.901848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.901848 (E_RNA) where: Base-Base interactions energy: -530.433 where: short stacking energy: -202.524 Base-Backbone interact. energy: -1.142 local terms energy: -233.327109 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -56.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -760.806740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.806740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.806740 (E_RNA) where: Base-Base interactions energy: -514.301 where: short stacking energy: -230.532 Base-Backbone interact. energy: -1.798 local terms energy: -244.707814 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -689.336720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.336720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.336720 (E_RNA) where: Base-Base interactions energy: -458.017 where: short stacking energy: -208.111 Base-Backbone interact. energy: -1.865 local terms energy: -229.455353 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -56.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -721.461691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.461691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.461691 (E_RNA) where: Base-Base interactions energy: -488.416 where: short stacking energy: -218.068 Base-Backbone interact. energy: -2.092 local terms energy: -230.954284 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -61.651 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: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -619.682763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.682763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.682763 (E_RNA) where: Base-Base interactions energy: -428.100 where: short stacking energy: -180.518 Base-Backbone interact. energy: -1.588 local terms energy: -189.995122 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -35.713 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: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -606.475774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.475774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.475774 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -168.795 Base-Backbone interact. energy: -2.378 local terms energy: -206.752477 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -507.602375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.602375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.602375 (E_RNA) where: Base-Base interactions energy: -324.333 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.491 local terms energy: -182.778299 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -404.780682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.780682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.780682 (E_RNA) where: Base-Base interactions energy: -247.899 where: short stacking energy: -123.279 Base-Backbone interact. energy: -1.292 local terms energy: -155.589970 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -234.440006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.440006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.440006 (E_RNA) where: Base-Base interactions energy: -92.201 where: short stacking energy: -47.093 Base-Backbone interact. energy: -0.928 local terms energy: -141.310942 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: 1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -217.500284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.500284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.500284 (E_RNA) where: Base-Base interactions energy: -76.565 where: short stacking energy: -67.881 Base-Backbone interact. energy: 2.581 local terms energy: -143.516184 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: 5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -758.628056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.628056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.628056 (E_RNA) where: Base-Base interactions energy: -526.772 where: short stacking energy: -216.042 Base-Backbone interact. energy: -1.557 local terms energy: -230.299378 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -60.466 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: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -739.129704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.129704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.129704 (E_RNA) where: Base-Base interactions energy: -501.427 where: short stacking energy: -219.704 Base-Backbone interact. energy: 0.102 local terms energy: -237.805241 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -33.518 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: 478 Temperature: 1.000000 Total energy: -719.836386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.836386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.836386 (E_RNA) where: Base-Base interactions energy: -485.961 where: short stacking energy: -217.236 Base-Backbone interact. energy: -1.944 local terms energy: -231.931414 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -68.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -664.119303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.119303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.119303 (E_RNA) where: Base-Base interactions energy: -450.932 where: short stacking energy: -187.118 Base-Backbone interact. energy: -0.652 local terms energy: -212.535790 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -618.611207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.611207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.611207 (E_RNA) where: Base-Base interactions energy: -423.672 where: short stacking energy: -189.399 Base-Backbone interact. energy: -2.227 local terms energy: -192.713075 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -47.123 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: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -535.101448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.101448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.101448 (E_RNA) where: Base-Base interactions energy: -351.145 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.790 local terms energy: -183.166872 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -29.401 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: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -507.623845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.623845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.623845 (E_RNA) where: Base-Base interactions energy: -324.935 where: short stacking energy: -163.057 Base-Backbone interact. energy: -1.478 local terms energy: -181.210981 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -428.645721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.645721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.645721 (E_RNA) where: Base-Base interactions energy: -263.017 where: short stacking energy: -128.786 Base-Backbone interact. energy: -0.836 local terms energy: -164.792322 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -221.542744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.542744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.542744 (E_RNA) where: Base-Base interactions energy: -78.420 where: short stacking energy: -69.179 Base-Backbone interact. energy: 0.512 local terms energy: -143.634568 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -210.553056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.553056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.553056 (E_RNA) where: Base-Base interactions energy: -96.528 where: short stacking energy: -82.413 Base-Backbone interact. energy: 4.897 local terms energy: -118.921485 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -761.847877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.847877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.847877 (E_RNA) where: Base-Base interactions energy: -531.717 where: short stacking energy: -220.383 Base-Backbone interact. energy: -0.662 local terms energy: -229.468698 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -66.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -743.923857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.923857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.923857 (E_RNA) where: Base-Base interactions energy: -505.682 where: short stacking energy: -210.118 Base-Backbone interact. energy: -0.963 local terms energy: -237.278362 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -63.704 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: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -718.669434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.669434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.669434 (E_RNA) where: Base-Base interactions energy: -462.843 where: short stacking energy: -218.502 Base-Backbone interact. energy: -1.262 local terms energy: -254.564550 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -65.243 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: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -633.542875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.542875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.542875 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -185.799 Base-Backbone interact. energy: -0.702 local terms energy: -199.811865 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -47.580 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: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -623.214139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.214139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.214139 (E_RNA) where: Base-Base interactions energy: -401.003 where: short stacking energy: -177.004 Base-Backbone interact. energy: -1.099 local terms energy: -221.112302 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -57.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -534.017622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.017622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.017622 (E_RNA) where: Base-Base interactions energy: -349.903 where: short stacking energy: -153.416 Base-Backbone interact. energy: -1.542 local terms energy: -182.572673 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -516.564626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.564626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.564626 (E_RNA) where: Base-Base interactions energy: -336.303 where: short stacking energy: -165.835 Base-Backbone interact. energy: -1.993 local terms energy: -178.268801 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -420.213570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.213570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.213570 (E_RNA) where: Base-Base interactions energy: -260.114 where: short stacking energy: -145.114 Base-Backbone interact. energy: 0.052 local terms energy: -160.151341 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -32.854 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -223.435955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.435955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.435955 (E_RNA) where: Base-Base interactions energy: -74.373 where: short stacking energy: -68.141 Base-Backbone interact. energy: -1.100 local terms energy: -147.963874 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -205.771554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.771554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.771554 (E_RNA) where: Base-Base interactions energy: -74.281 where: short stacking energy: -68.081 Base-Backbone interact. energy: 0.011 local terms energy: -131.501576 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: 5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -768.603900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.603900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.603900 (E_RNA) where: Base-Base interactions energy: -520.536 where: short stacking energy: -223.410 Base-Backbone interact. energy: -2.752 local terms energy: -245.315100 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -67.667 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: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -755.359405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.359405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.359405 (E_RNA) where: Base-Base interactions energy: -525.904 where: short stacking energy: -208.339 Base-Backbone interact. energy: -0.839 local terms energy: -228.616186 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -703.188328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.188328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.188328 (E_RNA) where: Base-Base interactions energy: -485.994 where: short stacking energy: -227.192 Base-Backbone interact. energy: -1.160 local terms energy: -216.033855 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -617.187303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.187303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.187303 (E_RNA) where: Base-Base interactions energy: -400.547 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.736 local terms energy: -215.904663 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -618.785731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.785731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.785731 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -192.061 Base-Backbone interact. energy: -2.068 local terms energy: -208.109800 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -558.498932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.498932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.498932 (E_RNA) where: Base-Base interactions energy: -365.595 where: short stacking energy: -152.446 Base-Backbone interact. energy: -0.671 local terms energy: -192.232554 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -507.799160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.799160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.799160 (E_RNA) where: Base-Base interactions energy: -324.314 where: short stacking energy: -157.377 Base-Backbone interact. energy: -1.196 local terms energy: -182.288731 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -413.500112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.500112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.500112 (E_RNA) where: Base-Base interactions energy: -221.455 where: short stacking energy: -116.937 Base-Backbone interact. energy: -1.630 local terms energy: -190.414984 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -32.997 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: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -219.073015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.073015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.073015 (E_RNA) where: Base-Base interactions energy: -67.319 where: short stacking energy: -60.047 Base-Backbone interact. energy: 0.761 local terms energy: -152.515690 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -211.107784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.107784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.107784 (E_RNA) where: Base-Base interactions energy: -89.011 where: short stacking energy: -58.300 Base-Backbone interact. energy: -0.498 local terms energy: -121.598948 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: 5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -766.896010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.896010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.896010 (E_RNA) where: Base-Base interactions energy: -528.411 where: short stacking energy: -240.744 Base-Backbone interact. energy: -1.729 local terms energy: -236.756022 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -71.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -748.487006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.487006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.487006 (E_RNA) where: Base-Base interactions energy: -520.910 where: short stacking energy: -199.937 Base-Backbone interact. energy: -1.749 local terms energy: -225.827618 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -733.120648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.120648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.120648 (E_RNA) where: Base-Base interactions energy: -491.947 where: short stacking energy: -232.793 Base-Backbone interact. energy: -1.159 local terms energy: -240.014735 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -671.104827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.104827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.104827 (E_RNA) where: Base-Base interactions energy: -434.427 where: short stacking energy: -208.017 Base-Backbone interact. energy: -1.374 local terms energy: -235.303850 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -62.711 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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -638.123209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.123209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.123209 (E_RNA) where: Base-Base interactions energy: -442.270 where: short stacking energy: -174.740 Base-Backbone interact. energy: -2.113 local terms energy: -193.740006 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -50.599 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: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -517.338279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.338279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.338279 (E_RNA) where: Base-Base interactions energy: -340.325 where: short stacking energy: -171.061 Base-Backbone interact. energy: 0.264 local terms energy: -177.277643 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -29.758 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: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -557.458276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.458276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.458276 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -169.174 Base-Backbone interact. energy: -1.819 local terms energy: -183.674475 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -402.595197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.595197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.595197 (E_RNA) where: Base-Base interactions energy: -237.683 where: short stacking energy: -120.377 Base-Backbone interact. energy: -1.014 local terms energy: -163.898814 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -17.957 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: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -217.082415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.082415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.082415 (E_RNA) where: Base-Base interactions energy: -90.116 where: short stacking energy: -71.154 Base-Backbone interact. energy: 5.114 local terms energy: -132.079699 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: 6.166 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: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -222.034352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.034352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.034352 (E_RNA) where: Base-Base interactions energy: -88.211 where: short stacking energy: -73.733 Base-Backbone interact. energy: -1.764 local terms energy: -132.059251 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -4.529 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) out arg RESULTS//1/WT_A2271frag-3e171bdd_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -760.706221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.706221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.706221 (E_RNA) where: Base-Base interactions energy: -538.580 where: short stacking energy: -214.392 Base-Backbone interact. energy: 2.157 local terms energy: -224.283064 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -29.380 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: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -760.327389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.327389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.327389 (E_RNA) where: Base-Base interactions energy: -507.098 where: short stacking energy: -232.539 Base-Backbone interact. energy: -0.873 local terms energy: -252.355718 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -72.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -693.667686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.667686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.667686 (E_RNA) where: Base-Base interactions energy: -459.208 where: short stacking energy: -209.918 Base-Backbone interact. energy: -0.799 local terms energy: -233.660817 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -68.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -675.694363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.694363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.694363 (E_RNA) where: Base-Base interactions energy: -444.025 where: short stacking energy: -213.721 Base-Backbone interact. energy: -2.780 local terms energy: -228.889805 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -622.341180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.341180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.341180 (E_RNA) where: Base-Base interactions energy: -416.075 where: short stacking energy: -186.761 Base-Backbone interact. energy: -1.108 local terms energy: -205.158904 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -563.866076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.866076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.866076 (E_RNA) where: Base-Base interactions energy: -368.749 where: short stacking energy: -172.489 Base-Backbone interact. energy: -2.028 local terms energy: -193.089476 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -568.515268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.515268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.515268 (E_RNA) where: Base-Base interactions energy: -395.278 where: short stacking energy: -190.620 Base-Backbone interact. energy: -1.305 local terms energy: -171.932353 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -37.294 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -413.158261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.158261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.158261 (E_RNA) where: Base-Base interactions energy: -233.850 where: short stacking energy: -126.518 Base-Backbone interact. energy: -0.325 local terms energy: -178.983587 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -236.754457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.754457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.754457 (E_RNA) where: Base-Base interactions energy: -117.908 where: short stacking energy: -69.687 Base-Backbone interact. energy: -0.714 local terms energy: -118.133054 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -232.919158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.919158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.919158 (E_RNA) where: Base-Base interactions energy: -102.651 where: short stacking energy: -58.670 Base-Backbone interact. energy: -0.681 local terms energy: -129.587457 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: 8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)