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/P1-dotbracket-7072bf1c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-dotbracket-7072bf1c/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.......)))).(((((.......))))).....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1-dotbracket-7072bf1c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-dotbracket-7072bf1c/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.......)))).(((((.......))))).....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1-dotbracket-7072bf1c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-dotbracket-7072bf1c/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.......)))).(((((.......))))).....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1-dotbracket-7072bf1c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-dotbracket-7072bf1c/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.......)))).(((((.......))))).....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1-dotbracket-7072bf1c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-dotbracket-7072bf1c/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.......)))).(((((.......))))).....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1-dotbracket-7072bf1c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-dotbracket-7072bf1c/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.......)))).(((((.......))))).....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1-dotbracket-7072bf1c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-dotbracket-7072bf1c/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.......)))).(((((.......))))).....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1-dotbracket-7072bf1c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-dotbracket-7072bf1c/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.......)))).(((((.......))))).....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1-dotbracket-7072bf1c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-dotbracket-7072bf1c/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.......)))).(((((.......))))).....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1-dotbracket-7072bf1c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-dotbracket-7072bf1c/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((((.......)))).(((((.......))))).....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 29, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 28, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 27, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 26, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 25, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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: 602.934463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 602.934463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 898.147 (S_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: 602.934463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 602.934463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 898.147 (S_DIST_RNA) chem. 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: 602.934463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 602.934463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 898.147 (S_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: 602.934463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 602.934463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 898.147 (S_DIST_RNA) chem. 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: 602.934463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 602.934463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 898.147 (S_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: 602.934463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 602.934463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 898.147 (S_DIST_RNA) chem. 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: 602.934463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 602.934463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 898.147 (S_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: 602.934463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 602.934463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 898.147 (S_DIST_RNA) chem. 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: 602.934463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 602.934463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 898.147 (S_DIST_RNA) chem. 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: 602.934463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 602.934463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 898.147 (S_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: -621.584198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.584198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.336349 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -176.773 Base-Backbone interact. energy: -1.768 local terms energy: -198.548979 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 5.752 (S_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: -623.417387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.417387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.203187 (E_RNA) where: Base-Base interactions energy: -395.738 where: short stacking energy: -188.449 Base-Backbone interact. energy: -0.909 local terms energy: -237.556141 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 10.786 (S_DIST_RNA) chem. 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: -576.836551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.836551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379605 (E_RNA) where: Base-Base interactions energy: -377.887 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.513 local terms energy: -210.979439 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 12.543 (S_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: -488.003413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.003413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.959866 (E_RNA) where: Base-Base interactions energy: -306.529 where: short stacking energy: -120.328 Base-Backbone interact. energy: -2.163 local terms energy: -189.267812 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 9.956 (S_DIST_RNA) chem. 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: -534.881182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.881182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.545828 (E_RNA) where: Base-Base interactions energy: -358.541 where: short stacking energy: -145.111 Base-Backbone interact. energy: -1.148 local terms energy: -188.856691 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 13.665 (S_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: -518.974332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.974332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.658231 (E_RNA) where: Base-Base interactions energy: -353.352 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.095 local terms energy: -177.211834 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 11.684 (S_DIST_RNA) chem. 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: -472.505622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.505622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.663420 (E_RNA) where: Base-Base interactions energy: -338.950 where: short stacking energy: -145.250 Base-Backbone interact. energy: -0.899 local terms energy: -149.814194 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -13.963 Dist. restrs. and SS energy: 17.158 (S_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: -450.469046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.469046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.136963 (E_RNA) where: Base-Base interactions energy: -324.161 where: short stacking energy: -124.788 Base-Backbone interact. energy: -0.493 local terms energy: -135.483905 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 9.668 (S_DIST_RNA) chem. 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: -471.877605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.877605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.725463 (E_RNA) where: Base-Base interactions energy: -327.779 where: short stacking energy: -138.070 Base-Backbone interact. energy: -1.087 local terms energy: -155.859624 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 12.848 (S_DIST_RNA) chem. 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: -394.134897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.134897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.628104 (E_RNA) where: Base-Base interactions energy: -264.411 where: short stacking energy: -130.757 Base-Backbone interact. energy: -1.603 local terms energy: -145.613541 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 17.493 (S_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: -758.792614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.792614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.873375 (E_RNA) where: Base-Base interactions energy: -520.536 where: short stacking energy: -223.476 Base-Backbone interact. energy: -2.435 local terms energy: -235.902293 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -622.577470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.577470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.742254 (E_RNA) where: Base-Base interactions energy: -432.372 where: short stacking energy: -180.206 Base-Backbone interact. energy: 0.336 local terms energy: -198.706829 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -633.229850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.229850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.894912 (E_RNA) where: Base-Base interactions energy: -437.750 where: short stacking energy: -172.842 Base-Backbone interact. energy: -3.264 local terms energy: -206.880170 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 14.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -620.058874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.058874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.316048 (E_RNA) where: Base-Base interactions energy: -430.263 where: short stacking energy: -166.653 Base-Backbone interact. energy: -1.288 local terms energy: -198.765238 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 10.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -504.063814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.063814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.399803 (E_RNA) where: Base-Base interactions energy: -330.423 where: short stacking energy: -143.957 Base-Backbone interact. energy: -1.140 local terms energy: -184.836976 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 12.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -563.873343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.873343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.957394 (E_RNA) where: Base-Base interactions energy: -385.796 where: short stacking energy: -164.719 Base-Backbone interact. energy: -1.263 local terms energy: -187.897664 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -603.806610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.483740 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -170.124 Base-Backbone interact. energy: -1.445 local terms energy: -185.463356 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 3.677 (S_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: -578.634020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.634020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.410912 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -149.582 Base-Backbone interact. energy: 0.535 local terms energy: -187.633565 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 1.777 (S_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: -535.726141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.726141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.973174 (E_RNA) where: Base-Base interactions energy: -359.858 where: short stacking energy: -151.502 Base-Backbone interact. energy: 3.194 local terms energy: -189.308697 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. 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: -476.230878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.230878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.973639 (E_RNA) where: Base-Base interactions energy: -329.933 where: short stacking energy: -125.635 Base-Backbone interact. energy: 3.414 local terms energy: -160.454265 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 10.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -789.624769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.624769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.910713 (E_RNA) where: Base-Base interactions energy: -556.190 where: short stacking energy: -224.077 Base-Backbone interact. energy: -1.129 local terms energy: -232.591982 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -670.697010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.697010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.670816 (E_RNA) where: Base-Base interactions energy: -466.087 where: short stacking energy: -191.721 Base-Backbone interact. energy: 0.304 local terms energy: -217.887564 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 12.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -715.175759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.175759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.063654 (E_RNA) where: Base-Base interactions energy: -483.903 where: short stacking energy: -212.257 Base-Backbone interact. energy: -3.312 local terms energy: -230.848809 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -614.544676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.544676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.725956 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -175.748 Base-Backbone interact. energy: -1.032 local terms energy: -195.005724 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 6.181 (S_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: 4 Temperature: 1.100000 Total energy: -663.946522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.946522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.803024 (E_RNA) where: Base-Base interactions energy: -458.680 where: short stacking energy: -201.218 Base-Backbone interact. energy: 0.359 local terms energy: -214.481322 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -492.661657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.661657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.306155 (E_RNA) where: Base-Base interactions energy: -320.007 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.733 local terms energy: -181.566832 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 9.644 (S_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: -683.078234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.078234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.613595 (E_RNA) where: Base-Base interactions energy: -482.976 where: short stacking energy: -201.779 Base-Backbone interact. energy: 1.004 local terms energy: -201.641210 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -611.569496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.569496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.922580 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -159.210 Base-Backbone interact. energy: -1.227 local terms energy: -200.208445 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. 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: -610.158844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.158844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.830386 (E_RNA) where: Base-Base interactions energy: -442.988 where: short stacking energy: -167.342 Base-Backbone interact. energy: 3.211 local terms energy: -177.053086 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 6.672 (S_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: -543.997390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.997390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.012956 (E_RNA) where: Base-Base interactions energy: -365.690 where: short stacking energy: -148.863 Base-Backbone interact. energy: 1.717 local terms energy: -192.039445 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 12.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -796.798434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.798434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.225385 (E_RNA) where: Base-Base interactions energy: -546.769 where: short stacking energy: -231.257 Base-Backbone interact. energy: -0.428 local terms energy: -250.028332 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -54.765 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -717.017276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.017276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.283199 (E_RNA) where: Base-Base interactions energy: -495.033 where: short stacking energy: -196.526 Base-Backbone interact. energy: -2.596 local terms energy: -223.654153 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -679.469655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.469655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.554335 (E_RNA) where: Base-Base interactions energy: -474.588 where: short stacking energy: -186.963 Base-Backbone interact. energy: -0.633 local terms energy: -212.332818 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -722.981849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.981849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.768018 (E_RNA) where: Base-Base interactions energy: -512.795 where: short stacking energy: -201.315 Base-Backbone interact. energy: 0.122 local terms energy: -219.095039 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -57.076 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -640.425293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.425293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.108145 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -183.951 Base-Backbone interact. energy: -2.855 local terms energy: -228.445665 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 9.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -698.807816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.807816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.135238 (E_RNA) where: Base-Base interactions energy: -486.183 where: short stacking energy: -211.506 Base-Backbone interact. energy: -1.061 local terms energy: -211.890906 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -55.196 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -557.788991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099899 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -147.580 Base-Backbone interact. energy: 1.774 local terms energy: -173.684650 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 9.311 (S_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: -628.349174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.349174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.131328 (E_RNA) where: Base-Base interactions energy: -446.346 where: short stacking energy: -168.758 Base-Backbone interact. energy: 0.966 local terms energy: -185.751405 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -614.108816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.108816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.518767 (E_RNA) where: Base-Base interactions energy: -433.421 where: short stacking energy: -185.431 Base-Backbone interact. energy: -0.771 local terms energy: -188.326535 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 8.410 (S_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: -530.162937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.162937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.219607 (E_RNA) where: Base-Base interactions energy: -384.379 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.310 local terms energy: -148.530815 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -809.753529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.753529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.161198 (E_RNA) where: Base-Base interactions energy: -569.521 where: short stacking energy: -227.872 Base-Backbone interact. energy: -0.622 local terms energy: -240.018397 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: 0.408 (S_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: -731.622994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.622994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.521499 (E_RNA) where: Base-Base interactions energy: -516.321 where: short stacking energy: -204.833 Base-Backbone interact. energy: -2.153 local terms energy: -218.047640 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -746.052583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.052583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.102262 (E_RNA) where: Base-Base interactions energy: -520.705 where: short stacking energy: -214.358 Base-Backbone interact. energy: -2.831 local terms energy: -229.566640 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: 7.050 (S_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: 6 Temperature: 1.050000 Total energy: -682.733545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.733545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.710075 (E_RNA) where: Base-Base interactions energy: -478.925 where: short stacking energy: -186.880 Base-Backbone interact. energy: -2.505 local terms energy: -209.280156 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 7.977 (S_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: 6 Temperature: 1.100000 Total energy: -727.829681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.829681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.646349 (E_RNA) where: Base-Base interactions energy: -516.646 where: short stacking energy: -201.479 Base-Backbone interact. energy: 1.003 local terms energy: -213.003716 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. 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: -615.369329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.369329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.019854 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -175.244 Base-Backbone interact. energy: -1.879 local terms energy: -210.166307 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 10.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -709.231700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.231700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.948233 (E_RNA) where: Base-Base interactions energy: -496.686 where: short stacking energy: -206.218 Base-Backbone interact. energy: -0.459 local terms energy: -212.803779 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -54.097 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -561.016984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.016984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.545248 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -145.957 Base-Backbone interact. energy: -3.141 local terms energy: -164.439038 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -645.082141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.082141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.844888 (E_RNA) where: Base-Base interactions energy: -467.705 where: short stacking energy: -197.807 Base-Backbone interact. energy: -0.371 local terms energy: -179.768753 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 2.763 (S_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: -558.749553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.749553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.543623 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -148.601 Base-Backbone interact. energy: 1.782 local terms energy: -161.874977 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -857.437291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.437291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.990392 (E_RNA) where: Base-Base interactions energy: -607.892 where: short stacking energy: -248.512 Base-Backbone interact. energy: -1.815 local terms energy: -248.283147 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -65.385 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -756.013232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.013232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.529109 (E_RNA) where: Base-Base interactions energy: -536.861 where: short stacking energy: -223.784 Base-Backbone interact. energy: -1.394 local terms energy: -224.273777 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -54.636 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. 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: -734.132839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.132839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.278715 (E_RNA) where: Base-Base interactions energy: -521.461 where: short stacking energy: -208.244 Base-Backbone interact. energy: 0.696 local terms energy: -222.513262 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: 9.146 (S_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: 7 Temperature: 1.050000 Total energy: -776.890192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.890192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.475355 (E_RNA) where: Base-Base interactions energy: -546.461 where: short stacking energy: -230.095 Base-Backbone interact. energy: -0.766 local terms energy: -230.248803 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: 0.585 (S_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: 7 Temperature: 1.100000 Total energy: -655.415495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.415495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.461257 (E_RNA) where: Base-Base interactions energy: -440.323 where: short stacking energy: -179.539 Base-Backbone interact. energy: -2.117 local terms energy: -224.021497 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 11.046 (S_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: 7 Temperature: 1.150000 Total energy: -722.115913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.115913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.595589 (E_RNA) where: Base-Base interactions energy: -517.112 where: short stacking energy: -218.179 Base-Backbone interact. energy: -0.542 local terms energy: -204.942024 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -654.830166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.830166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.662245 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -180.374 Base-Backbone interact. energy: -0.552 local terms energy: -219.943844 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 4.832 (S_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: 7 Temperature: 1.250000 Total energy: -649.582908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.582908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.527753 (E_RNA) where: Base-Base interactions energy: -452.757 where: short stacking energy: -180.590 Base-Backbone interact. energy: -0.808 local terms energy: -197.963348 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -539.604278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.604278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.040807 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -147.011 Base-Backbone interact. energy: 2.039 local terms energy: -173.307453 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 2.437 (S_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: -561.124978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.124978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.920505 (E_RNA) where: Base-Base interactions energy: -400.963 where: short stacking energy: -163.836 Base-Backbone interact. energy: -2.502 local terms energy: -163.455088 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -841.781002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.781002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.273560 (E_RNA) where: Base-Base interactions energy: -593.579 where: short stacking energy: -249.689 Base-Backbone interact. energy: -1.010 local terms energy: -247.684246 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -763.105517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.105517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.173951 (E_RNA) where: Base-Base interactions energy: -537.812 where: short stacking energy: -216.365 Base-Backbone interact. energy: -1.102 local terms energy: -230.259685 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -791.507675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.507675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.077126 (E_RNA) where: Base-Base interactions energy: -539.612 where: short stacking energy: -231.940 Base-Backbone interact. energy: 0.215 local terms energy: -252.680185 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -61.517 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. 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: -704.255805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.255805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.850164 (E_RNA) where: Base-Base interactions energy: -499.110 where: short stacking energy: -199.244 Base-Backbone interact. energy: -2.689 local terms energy: -210.051168 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 7.594 (S_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: 8 Temperature: 1.100000 Total energy: -733.207476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.207476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.044480 (E_RNA) where: Base-Base interactions energy: -508.678 where: short stacking energy: -204.330 Base-Backbone interact. energy: -0.772 local terms energy: -228.594761 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 4.837 (S_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: 8 Temperature: 1.150000 Total energy: -617.209952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.209952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.420805 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -175.342 Base-Backbone interact. energy: -0.699 local terms energy: -191.123713 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 10.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -705.974377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.974377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.957369 (E_RNA) where: Base-Base interactions energy: -505.215 where: short stacking energy: -210.579 Base-Backbone interact. energy: -1.268 local terms energy: -200.473768 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -611.655548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.655548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.617888 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -183.886 Base-Backbone interact. energy: -0.283 local terms energy: -189.225389 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -628.022750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.022750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.502869 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -175.390 Base-Backbone interact. energy: -1.486 local terms energy: -200.147639 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -573.506594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.506594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.731791 (E_RNA) where: Base-Base interactions energy: -399.669 where: short stacking energy: -153.066 Base-Backbone interact. energy: 0.723 local terms energy: -177.785971 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -852.021921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.021921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.267638 (E_RNA) where: Base-Base interactions energy: -586.963 where: short stacking energy: -250.977 Base-Backbone interact. energy: -0.996 local terms energy: -264.308406 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -72.277 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -829.614435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.614435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.991937 (E_RNA) where: Base-Base interactions energy: -574.149 where: short stacking energy: -250.757 Base-Backbone interact. energy: -2.561 local terms energy: -253.281561 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -74.581 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -758.424572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.424572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.906178 (E_RNA) where: Base-Base interactions energy: -536.815 where: short stacking energy: -219.678 Base-Backbone interact. energy: -0.043 local terms energy: -227.047893 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -60.097 Dist. restrs. and SS energy: 5.482 (S_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: 9 Temperature: 1.050000 Total energy: -767.011838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.011838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.236797 (E_RNA) where: Base-Base interactions energy: -525.008 where: short stacking energy: -219.699 Base-Backbone interact. energy: 0.731 local terms energy: -242.960023 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. 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: -682.757519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.757519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.123136 (E_RNA) where: Base-Base interactions energy: -481.622 where: short stacking energy: -187.645 Base-Backbone interact. energy: 0.561 local terms energy: -208.062781 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -720.207802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.207802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.951468 (E_RNA) where: Base-Base interactions energy: -498.776 where: short stacking energy: -222.511 Base-Backbone interact. energy: 0.625 local terms energy: -223.799853 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -63.900 Dist. restrs. and SS energy: 1.744 (S_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: 9 Temperature: 1.200000 Total energy: -587.468597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.468597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.183525 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.222 local terms energy: -190.210641 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 11.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -658.701821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.701821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.411809 (E_RNA) where: Base-Base interactions energy: -472.798 where: short stacking energy: -193.133 Base-Backbone interact. energy: -1.961 local terms energy: -187.652883 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -547.018601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.018601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.220503 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -159.874 Base-Backbone interact. energy: 3.347 local terms energy: -184.301138 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 11.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -602.904405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.904405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.376980 (E_RNA) where: Base-Base interactions energy: -420.654 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.920 local terms energy: -181.803269 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -859.412078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.412078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.630730 (E_RNA) where: Base-Base interactions energy: -588.194 where: short stacking energy: -248.567 Base-Backbone interact. energy: -0.797 local terms energy: -270.639766 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -70.454 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -809.362304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.362304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.676510 (E_RNA) where: Base-Base interactions energy: -563.758 where: short stacking energy: -219.248 Base-Backbone interact. energy: -1.376 local terms energy: -244.542472 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -62.347 Dist. restrs. and SS energy: 0.314 (S_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: 10 Temperature: 1.000000 Total energy: -792.881264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.881264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.193049 (E_RNA) where: Base-Base interactions energy: -538.340 where: short stacking energy: -236.536 Base-Backbone interact. energy: -1.618 local terms energy: -253.234907 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -71.313 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -728.558124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.558124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.941775 (E_RNA) where: Base-Base interactions energy: -505.127 where: short stacking energy: -216.565 Base-Backbone interact. energy: 1.322 local terms energy: -231.136834 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -748.508925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.508925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.763206 (E_RNA) where: Base-Base interactions energy: -532.739 where: short stacking energy: -228.234 Base-Backbone interact. energy: -1.290 local terms energy: -215.734354 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -638.472086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.472086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.247486 (E_RNA) where: Base-Base interactions energy: -445.978 where: short stacking energy: -176.971 Base-Backbone interact. energy: 3.137 local terms energy: -203.406255 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -636.435888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.435888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.684522 (E_RNA) where: Base-Base interactions energy: -448.690 where: short stacking energy: -169.772 Base-Backbone interact. energy: -1.540 local terms energy: -186.455021 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.249 (S_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: 10 Temperature: 1.250000 Total energy: -641.499426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.499426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.523284 (E_RNA) where: Base-Base interactions energy: -461.682 where: short stacking energy: -184.634 Base-Backbone interact. energy: -1.075 local terms energy: -190.766303 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 12.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -668.937399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.937399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.970956 (E_RNA) where: Base-Base interactions energy: -462.848 where: short stacking energy: -202.258 Base-Backbone interact. energy: 0.018 local terms energy: -207.141001 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -539.026104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.026104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.476642 (E_RNA) where: Base-Base interactions energy: -377.247 where: short stacking energy: -169.335 Base-Backbone interact. energy: 0.614 local terms energy: -170.843060 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -852.592368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.592368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.863995 (E_RNA) where: Base-Base interactions energy: -601.724 where: short stacking energy: -247.702 Base-Backbone interact. energy: -2.146 local terms energy: -248.993986 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -65.964 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -823.441606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.441606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.897057 (E_RNA) where: Base-Base interactions energy: -569.041 where: short stacking energy: -233.223 Base-Backbone interact. energy: -0.509 local terms energy: -254.346660 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: 0.455 (S_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: 11 Temperature: 1.000000 Total energy: -800.146274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.146274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.739713 (E_RNA) where: Base-Base interactions energy: -557.283 where: short stacking energy: -249.643 Base-Backbone interact. energy: -1.113 local terms energy: -242.344128 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -748.794656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.794656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.296791 (E_RNA) where: Base-Base interactions energy: -515.775 where: short stacking energy: -229.050 Base-Backbone interact. energy: -0.456 local terms energy: -233.065992 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -66.807 Dist. restrs. and SS energy: 0.502 (S_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: 11 Temperature: 1.100000 Total energy: -727.115295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.115295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.449139 (E_RNA) where: Base-Base interactions energy: -501.653 where: short stacking energy: -211.901 Base-Backbone interact. energy: -1.261 local terms energy: -230.534888 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -673.582851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.582851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.464175 (E_RNA) where: Base-Base interactions energy: -466.083 where: short stacking energy: -193.203 Base-Backbone interact. energy: 0.117 local terms energy: -213.497821 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -633.279001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.279001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.560374 (E_RNA) where: Base-Base interactions energy: -447.970 where: short stacking energy: -181.855 Base-Backbone interact. energy: -1.406 local terms energy: -191.184376 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 7.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -694.581214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.581214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.661805 (E_RNA) where: Base-Base interactions energy: -489.664 where: short stacking energy: -204.741 Base-Backbone interact. energy: 0.324 local terms energy: -206.321830 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 1.081 (S_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: 11 Temperature: 1.300000 Total energy: -625.489215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.489215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.466265 (E_RNA) where: Base-Base interactions energy: -457.166 where: short stacking energy: -192.942 Base-Backbone interact. energy: 3.831 local terms energy: -181.130655 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -540.315920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.315920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.611417 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -140.141 Base-Backbone interact. energy: 0.060 local terms energy: -173.113811 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -837.020780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.020780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.517412 (E_RNA) where: Base-Base interactions energy: -581.422 where: short stacking energy: -238.120 Base-Backbone interact. energy: -2.124 local terms energy: -253.971945 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -63.558 Dist. restrs. and SS energy: 0.497 (S_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: 12 Temperature: 0.950000 Total energy: -832.890199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.890199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.058734 (E_RNA) where: Base-Base interactions energy: -588.245 where: short stacking energy: -260.195 Base-Backbone interact. energy: 0.288 local terms energy: -245.101701 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -66.778 Dist. restrs. and SS energy: 0.169 (S_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: 12 Temperature: 1.000000 Total energy: -800.949251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.949251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.270685 (E_RNA) where: Base-Base interactions energy: -558.054 where: short stacking energy: -237.259 Base-Backbone interact. energy: -1.867 local terms energy: -241.349350 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -745.072259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.072259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.995319 (E_RNA) where: Base-Base interactions energy: -522.422 where: short stacking energy: -205.613 Base-Backbone interact. energy: 0.688 local terms energy: -224.261349 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 0.923 (S_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: 12 Temperature: 1.100000 Total energy: -711.045104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.045104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.054397 (E_RNA) where: Base-Base interactions energy: -489.000 where: short stacking energy: -195.597 Base-Backbone interact. energy: 1.553 local terms energy: -229.606799 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 6.009 (S_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: 12 Temperature: 1.150000 Total energy: -685.240382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.240382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.422556 (E_RNA) where: Base-Base interactions energy: -472.675 where: short stacking energy: -197.398 Base-Backbone interact. energy: -0.969 local terms energy: -218.778531 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -57.675 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -711.038960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.038960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.624969 (E_RNA) where: Base-Base interactions energy: -508.843 where: short stacking energy: -212.684 Base-Backbone interact. energy: -0.049 local terms energy: -202.732396 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 0.586 (S_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: 12 Temperature: 1.250000 Total energy: -586.938618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.938618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.317124 (E_RNA) where: Base-Base interactions energy: -402.370 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.685 local terms energy: -191.261869 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 7.379 (S_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: 12 Temperature: 1.300000 Total energy: -663.627331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.627331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.534646 (E_RNA) where: Base-Base interactions energy: -471.652 where: short stacking energy: -197.005 Base-Backbone interact. energy: -2.507 local terms energy: -195.375996 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -553.263602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.263602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.176097 (E_RNA) where: Base-Base interactions energy: -366.168 where: short stacking energy: -147.755 Base-Backbone interact. energy: 0.949 local terms energy: -192.957202 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -838.744718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.744718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.113775 (E_RNA) where: Base-Base interactions energy: -589.480 where: short stacking energy: -234.642 Base-Backbone interact. energy: -0.880 local terms energy: -248.753919 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 0.369 (S_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: 13 Temperature: 0.950000 Total energy: -834.778273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.778273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.763367 (E_RNA) where: Base-Base interactions energy: -579.591 where: short stacking energy: -230.789 Base-Backbone interact. energy: -0.763 local terms energy: -255.409878 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -67.624 Dist. restrs. and SS energy: 0.985 (S_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: 13 Temperature: 1.000000 Total energy: -807.574859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.574859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.045774 (E_RNA) where: Base-Base interactions energy: -568.867 where: short stacking energy: -220.078 Base-Backbone interact. energy: -0.006 local terms energy: -239.172684 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -760.580311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.580311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.168221 (E_RNA) where: Base-Base interactions energy: -539.721 where: short stacking energy: -234.341 Base-Backbone interact. energy: 1.200 local terms energy: -222.647330 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -61.059 Dist. restrs. and SS energy: 0.588 (S_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: 13 Temperature: 1.100000 Total energy: -713.939390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.939390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.062250 (E_RNA) where: Base-Base interactions energy: -494.076 where: short stacking energy: -204.633 Base-Backbone interact. energy: -1.978 local terms energy: -225.008850 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -718.359344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.359344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.007194 (E_RNA) where: Base-Base interactions energy: -514.269 where: short stacking energy: -208.872 Base-Backbone interact. energy: -0.121 local terms energy: -204.618158 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -53.647 Dist. restrs. and SS energy: 0.648 (S_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: 13 Temperature: 1.200000 Total energy: -669.643935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.643935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.841403 (E_RNA) where: Base-Base interactions energy: -446.797 where: short stacking energy: -181.304 Base-Backbone interact. energy: -0.407 local terms energy: -226.637415 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 4.197 (S_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: 13 Temperature: 1.250000 Total energy: -669.365404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.365404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.647250 (E_RNA) where: Base-Base interactions energy: -467.947 where: short stacking energy: -176.890 Base-Backbone interact. energy: -0.595 local terms energy: -204.105389 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 3.282 (S_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: 13 Temperature: 1.300000 Total energy: -532.455662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.455662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.895018 (E_RNA) where: Base-Base interactions energy: -364.648 where: short stacking energy: -146.711 Base-Backbone interact. energy: -1.275 local terms energy: -176.971784 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -583.331274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.331274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.567870 (E_RNA) where: Base-Base interactions energy: -409.129 where: short stacking energy: -162.669 Base-Backbone interact. energy: 4.776 local terms energy: -182.214807 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -841.934501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.934501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.279147 (E_RNA) where: Base-Base interactions energy: -584.497 where: short stacking energy: -245.874 Base-Backbone interact. energy: -1.736 local terms energy: -256.045795 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -68.149 Dist. restrs. and SS energy: 0.345 (S_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: 14 Temperature: 0.950000 Total energy: -836.056875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.056875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.661495 (E_RNA) where: Base-Base interactions energy: -580.911 where: short stacking energy: -232.207 Base-Backbone interact. energy: -1.710 local terms energy: -254.040246 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -66.686 Dist. restrs. and SS energy: 0.605 (S_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: 14 Temperature: 1.000000 Total energy: -798.475780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.475780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.738507 (E_RNA) where: Base-Base interactions energy: -553.347 where: short stacking energy: -233.367 Base-Backbone interact. energy: 1.099 local terms energy: -246.490616 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -753.024466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.024466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.673329 (E_RNA) where: Base-Base interactions energy: -525.473 where: short stacking energy: -219.363 Base-Backbone interact. energy: -0.439 local terms energy: -227.761180 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -57.763 Dist. restrs. and SS energy: 0.649 (S_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: -730.355289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.355289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.287697 (E_RNA) where: Base-Base interactions energy: -528.025 where: short stacking energy: -209.880 Base-Backbone interact. energy: -2.008 local terms energy: -206.254902 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -734.328862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.328862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.188256 (E_RNA) where: Base-Base interactions energy: -520.439 where: short stacking energy: -228.389 Base-Backbone interact. energy: -1.969 local terms energy: -212.779411 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.859 (S_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: 14 Temperature: 1.200000 Total energy: -699.718960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.718960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.881072 (E_RNA) where: Base-Base interactions energy: -471.577 where: short stacking energy: -203.362 Base-Backbone interact. energy: -1.318 local terms energy: -231.985562 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -60.045 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -633.373276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.373276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.848056 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -180.280 Base-Backbone interact. energy: -0.839 local terms energy: -202.986816 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -616.964328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.964328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.699100 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.092 local terms energy: -196.524292 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 3.735 (S_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: 14 Temperature: 1.350000 Total energy: -536.231757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.231757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697095 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.538 local terms energy: -157.168413 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 11.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -850.926638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.926638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.321733 (E_RNA) where: Base-Base interactions energy: -593.110 where: short stacking energy: -252.701 Base-Backbone interact. energy: -1.206 local terms energy: -257.005614 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -837.641754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.641754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.849646 (E_RNA) where: Base-Base interactions energy: -583.969 where: short stacking energy: -236.489 Base-Backbone interact. energy: 0.339 local terms energy: -254.219295 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 0.208 (S_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: 15 Temperature: 1.000000 Total energy: -797.562112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.562112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.207486 (E_RNA) where: Base-Base interactions energy: -555.225 where: short stacking energy: -226.216 Base-Backbone interact. energy: -0.566 local terms energy: -242.416140 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -755.838753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.838753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.822012 (E_RNA) where: Base-Base interactions energy: -522.963 where: short stacking energy: -213.043 Base-Backbone interact. energy: -0.925 local terms energy: -238.933751 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -755.746461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.746461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.818738 (E_RNA) where: Base-Base interactions energy: -537.657 where: short stacking energy: -223.360 Base-Backbone interact. energy: -0.720 local terms energy: -218.442033 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -732.597640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.597640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.972257 (E_RNA) where: Base-Base interactions energy: -508.975 where: short stacking energy: -223.904 Base-Backbone interact. energy: 1.919 local terms energy: -230.916069 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -679.400065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.400065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.648234 (E_RNA) where: Base-Base interactions energy: -465.920 where: short stacking energy: -187.142 Base-Backbone interact. energy: -0.333 local terms energy: -213.395308 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.248 (S_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: -682.647306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.647306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.095703 (E_RNA) where: Base-Base interactions energy: -487.856 where: short stacking energy: -191.623 Base-Backbone interact. energy: -0.476 local terms energy: -197.763745 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. 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: -619.584939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.584939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.574640 (E_RNA) where: Base-Base interactions energy: -429.306 where: short stacking energy: -172.772 Base-Backbone interact. energy: 1.137 local terms energy: -196.405436 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 4.990 (S_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: 15 Temperature: 1.350000 Total energy: -538.335546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.335546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.025378 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -170.955 Base-Backbone interact. energy: 0.471 local terms energy: -154.155512 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 8.690 (S_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: 16 Temperature: 0.900000 Total energy: -844.799983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.799983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.167030 (E_RNA) where: Base-Base interactions energy: -586.520 where: short stacking energy: -255.857 Base-Backbone interact. energy: -0.921 local terms energy: -257.725981 where: bonds (distance) C4'-P energy: -53.786 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -841.218218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.218218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.638898 (E_RNA) where: Base-Base interactions energy: -582.800 where: short stacking energy: -244.449 Base-Backbone interact. energy: -0.712 local terms energy: -258.127104 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 0.421 (S_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: 16 Temperature: 1.000000 Total energy: -820.194397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.194397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.512589 (E_RNA) where: Base-Base interactions energy: -581.072 where: short stacking energy: -234.655 Base-Backbone interact. energy: 1.667 local terms energy: -241.108307 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -754.954377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.954377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.687654 (E_RNA) where: Base-Base interactions energy: -530.674 where: short stacking energy: -227.542 Base-Backbone interact. energy: 0.146 local terms energy: -231.158760 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: 6.733 (S_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: 16 Temperature: 1.100000 Total energy: -752.736507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.736507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.276900 (E_RNA) where: Base-Base interactions energy: -532.512 where: short stacking energy: -222.257 Base-Backbone interact. energy: 0.340 local terms energy: -226.105358 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -744.307345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.307345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.421007 (E_RNA) where: Base-Base interactions energy: -517.979 where: short stacking energy: -218.894 Base-Backbone interact. energy: -3.099 local terms energy: -223.343298 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -690.707548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.707548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.510084 (E_RNA) where: Base-Base interactions energy: -486.323 where: short stacking energy: -197.033 Base-Backbone interact. energy: 3.240 local terms energy: -208.426286 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.803 (S_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: -666.342845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.342845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.691462 (E_RNA) where: Base-Base interactions energy: -451.662 where: short stacking energy: -189.890 Base-Backbone interact. energy: -0.151 local terms energy: -216.878456 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. 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: -599.239359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.239359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.996611 (E_RNA) where: Base-Base interactions energy: -406.922 where: short stacking energy: -162.773 Base-Backbone interact. energy: 0.009 local terms energy: -195.083771 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 2.757 (S_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: 16 Temperature: 1.350000 Total energy: -540.673861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.673861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.890621 (E_RNA) where: Base-Base interactions energy: -381.785 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.423 local terms energy: -159.682908 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 1.217 (S_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: 17 Temperature: 0.900000 Total energy: -858.646890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.646890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.015310 (E_RNA) where: Base-Base interactions energy: -599.501 where: short stacking energy: -242.747 Base-Backbone interact. energy: -0.933 local terms energy: -258.581614 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -67.444 Dist. restrs. and SS energy: 0.368 (S_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: 17 Temperature: 0.950000 Total energy: -836.830203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.830203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.066767 (E_RNA) where: Base-Base interactions energy: -600.054 where: short stacking energy: -254.298 Base-Backbone interact. energy: 0.339 local terms energy: -237.351034 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -68.420 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -830.223446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.223446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.383131 (E_RNA) where: Base-Base interactions energy: -580.493 where: short stacking energy: -247.200 Base-Backbone interact. energy: -0.849 local terms energy: -249.040950 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -69.310 Dist. restrs. and SS energy: 0.160 (S_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: -766.603487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.603487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.377868 (E_RNA) where: Base-Base interactions energy: -535.588 where: short stacking energy: -234.004 Base-Backbone interact. energy: -0.515 local terms energy: -236.275455 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -65.720 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -709.592008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.592008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.526635 (E_RNA) where: Base-Base interactions energy: -484.554 where: short stacking energy: -206.402 Base-Backbone interact. energy: -0.510 local terms energy: -231.462036 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -58.283 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -706.767957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.767957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.973020 (E_RNA) where: Base-Base interactions energy: -486.900 where: short stacking energy: -203.537 Base-Backbone interact. energy: 0.296 local terms energy: -220.369460 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -733.829485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.829485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.141220 (E_RNA) where: Base-Base interactions energy: -517.863 where: short stacking energy: -201.046 Base-Backbone interact. energy: -0.867 local terms energy: -215.410668 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -653.208052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.208052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.163496 (E_RNA) where: Base-Base interactions energy: -448.722 where: short stacking energy: -190.516 Base-Backbone interact. energy: 1.838 local terms energy: -210.278729 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -54.894 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -596.367164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.367164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.492242 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.672 local terms energy: -189.987423 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 1.125 (S_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: 17 Temperature: 1.350000 Total energy: -528.364998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.364998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.397482 (E_RNA) where: Base-Base interactions energy: -362.401 where: short stacking energy: -148.896 Base-Backbone interact. energy: -1.690 local terms energy: -176.306192 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 12.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -861.940601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.940601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.483860 (E_RNA) where: Base-Base interactions energy: -598.801 where: short stacking energy: -257.539 Base-Backbone interact. energy: -1.863 local terms energy: -261.820064 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -66.910 Dist. restrs. and SS energy: 0.543 (S_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: 18 Temperature: 0.950000 Total energy: -847.096238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.096238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.053519 (E_RNA) where: Base-Base interactions energy: -608.886 where: short stacking energy: -256.752 Base-Backbone interact. energy: 4.484 local terms energy: -243.651095 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -66.139 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -828.020965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.020965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.206261 (E_RNA) where: Base-Base interactions energy: -581.793 where: short stacking energy: -244.047 Base-Backbone interact. energy: -0.154 local terms energy: -246.259111 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -70.042 Dist. restrs. and SS energy: 0.185 (S_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: -759.582986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.582986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.158353 (E_RNA) where: Base-Base interactions energy: -525.517 where: short stacking energy: -226.121 Base-Backbone interact. energy: -3.722 local terms energy: -235.919425 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -732.019177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.019177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.012477 (E_RNA) where: Base-Base interactions energy: -505.718 where: short stacking energy: -199.571 Base-Backbone interact. energy: -1.413 local terms energy: -225.881599 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -56.665 Dist. restrs. and SS energy: 0.993 (S_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: -694.769314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.769314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.955917 (E_RNA) where: Base-Base interactions energy: -500.219 where: short stacking energy: -196.074 Base-Backbone interact. energy: -1.126 local terms energy: -201.609984 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -745.351227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.351227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.747440 (E_RNA) where: Base-Base interactions energy: -523.751 where: short stacking energy: -224.683 Base-Backbone interact. energy: -1.521 local terms energy: -220.475713 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -64.870 Dist. restrs. and SS energy: 0.396 (S_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: 18 Temperature: 1.250000 Total energy: -663.079531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.079531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.492925 (E_RNA) where: Base-Base interactions energy: -458.774 where: short stacking energy: -178.305 Base-Backbone interact. energy: -1.860 local terms energy: -203.859354 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -55.077 Dist. restrs. and SS energy: 1.413 (S_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: 18 Temperature: 1.300000 Total energy: -553.250294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.250294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.836302 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -165.381 Base-Backbone interact. energy: 3.440 local terms energy: -184.738362 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -566.287419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.287419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.898505 (E_RNA) where: Base-Base interactions energy: -397.356 where: short stacking energy: -158.338 Base-Backbone interact. energy: -1.393 local terms energy: -171.149714 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -870.044384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.044384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.109178 (E_RNA) where: Base-Base interactions energy: -613.804 where: short stacking energy: -246.675 Base-Backbone interact. energy: -1.666 local terms energy: -255.638955 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -63.625 Dist. restrs. and SS energy: 1.065 (S_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: 19 Temperature: 0.950000 Total energy: -842.955214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.955214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.162390 (E_RNA) where: Base-Base interactions energy: -576.880 where: short stacking energy: -233.176 Base-Backbone interact. energy: -1.018 local terms energy: -265.264751 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -70.035 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -812.462059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.462059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.738340 (E_RNA) where: Base-Base interactions energy: -564.978 where: short stacking energy: -232.957 Base-Backbone interact. energy: 1.941 local terms energy: -249.701568 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -65.771 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -765.835818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.835818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.069938 (E_RNA) where: Base-Base interactions energy: -535.173 where: short stacking energy: -226.873 Base-Backbone interact. energy: -1.429 local terms energy: -229.467177 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -54.411 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -740.712364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.712364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.267225 (E_RNA) where: Base-Base interactions energy: -527.253 where: short stacking energy: -212.640 Base-Backbone interact. energy: -1.604 local terms energy: -216.410120 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -745.059503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.059503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.648071 (E_RNA) where: Base-Base interactions energy: -521.153 where: short stacking energy: -222.535 Base-Backbone interact. energy: -0.600 local terms energy: -223.895021 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -650.412137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.412137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.630787 (E_RNA) where: Base-Base interactions energy: -471.485 where: short stacking energy: -191.080 Base-Backbone interact. energy: 3.533 local terms energy: -189.679207 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 7.219 (S_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: 19 Temperature: 1.250000 Total energy: -636.789253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.789253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.979669 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -179.397 Base-Backbone interact. energy: -1.125 local terms energy: -191.532904 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 1.190 (S_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: 19 Temperature: 1.300000 Total energy: -547.934597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.934597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.918768 (E_RNA) where: Base-Base interactions energy: -354.486 where: short stacking energy: -142.854 Base-Backbone interact. energy: 0.053 local terms energy: -202.485143 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -616.946509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.946509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.096482 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -181.721 Base-Backbone interact. energy: 0.021 local terms energy: -178.602581 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 1.150 (S_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: 20 Temperature: 0.900000 Total energy: -865.113384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.113384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.859929 (E_RNA) where: Base-Base interactions energy: -609.117 where: short stacking energy: -262.981 Base-Backbone interact. energy: -0.948 local terms energy: -255.794306 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -73.548 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -866.576816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.576816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.940168 (E_RNA) where: Base-Base interactions energy: -612.434 where: short stacking energy: -239.445 Base-Backbone interact. energy: -1.845 local terms energy: -252.661182 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -786.510866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.510866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.818927 (E_RNA) where: Base-Base interactions energy: -544.939 where: short stacking energy: -225.207 Base-Backbone interact. energy: 1.300 local terms energy: -243.179904 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: 0.308 (S_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: 20 Temperature: 1.050000 Total energy: -802.246579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.246579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.875347 (E_RNA) where: Base-Base interactions energy: -558.387 where: short stacking energy: -234.419 Base-Backbone interact. energy: -0.909 local terms energy: -243.579287 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -68.408 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -771.673600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.673600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.634710 (E_RNA) where: Base-Base interactions energy: -542.869 where: short stacking energy: -226.475 Base-Backbone interact. energy: -0.135 local terms energy: -229.630998 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: 0.961 (S_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: 20 Temperature: 1.150000 Total energy: -743.256427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.256427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.301138 (E_RNA) where: Base-Base interactions energy: -523.689 where: short stacking energy: -226.269 Base-Backbone interact. energy: -2.903 local terms energy: -223.709644 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -61.629 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -640.010455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.010455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.634355 (E_RNA) where: Base-Base interactions energy: -454.131 where: short stacking energy: -184.349 Base-Backbone interact. energy: 0.313 local terms energy: -194.816067 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -663.671750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.671750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.470767 (E_RNA) where: Base-Base interactions energy: -459.399 where: short stacking energy: -189.648 Base-Backbone interact. energy: -0.103 local terms energy: -205.969308 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -54.608 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -682.824955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.824955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.118076 (E_RNA) where: Base-Base interactions energy: -481.418 where: short stacking energy: -195.161 Base-Backbone interact. energy: -1.145 local terms energy: -200.554449 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: 0.293 (S_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: 20 Temperature: 1.350000 Total energy: -551.473752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.473752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.432277 (E_RNA) where: Base-Base interactions energy: -385.855 where: short stacking energy: -159.236 Base-Backbone interact. energy: -1.226 local terms energy: -173.351778 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 8.959 (S_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: 21 Temperature: 0.900000 Total energy: -870.679486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.679486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.004521 (E_RNA) where: Base-Base interactions energy: -599.477 where: short stacking energy: -256.376 Base-Backbone interact. energy: -0.795 local terms energy: -271.733070 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -74.279 Dist. restrs. and SS energy: 1.325 (S_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: 21 Temperature: 0.950000 Total energy: -846.762807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.762807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.074267 (E_RNA) where: Base-Base interactions energy: -591.045 where: short stacking energy: -245.759 Base-Backbone interact. energy: -1.269 local terms energy: -254.760751 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -784.943571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.943571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.168621 (E_RNA) where: Base-Base interactions energy: -550.318 where: short stacking energy: -228.118 Base-Backbone interact. energy: -1.073 local terms energy: -233.778432 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -774.829024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.829024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.432585 (E_RNA) where: Base-Base interactions energy: -537.408 where: short stacking energy: -235.512 Base-Backbone interact. energy: -2.703 local terms energy: -235.320894 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: 0.604 (S_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: -764.726750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.726750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.643234 (E_RNA) where: Base-Base interactions energy: -533.960 where: short stacking energy: -223.372 Base-Backbone interact. energy: -0.914 local terms energy: -230.769612 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: 0.916 (S_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: -681.611092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.611092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.403731 (E_RNA) where: Base-Base interactions energy: -490.212 where: short stacking energy: -195.145 Base-Backbone interact. energy: -2.533 local terms energy: -200.658044 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 11.793 (S_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: 21 Temperature: 1.200000 Total energy: -704.434436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.434436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.021278 (E_RNA) where: Base-Base interactions energy: -498.584 where: short stacking energy: -200.858 Base-Backbone interact. energy: -0.579 local terms energy: -210.858300 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -680.850987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.850987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.395400 (E_RNA) where: Base-Base interactions energy: -477.223 where: short stacking energy: -200.814 Base-Backbone interact. energy: -0.541 local terms energy: -203.631534 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -620.109435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.109435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.586896 (E_RNA) where: Base-Base interactions energy: -425.960 where: short stacking energy: -178.997 Base-Backbone interact. energy: -1.652 local terms energy: -193.974914 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 1.477 (S_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: 21 Temperature: 1.350000 Total energy: -541.650812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.650812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.769796 (E_RNA) where: Base-Base interactions energy: -377.692 where: short stacking energy: -147.415 Base-Backbone interact. energy: 5.476 local terms energy: -183.553728 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 14.119 (S_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: 22 Temperature: 0.900000 Total energy: -880.577595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.577595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.935059 (E_RNA) where: Base-Base interactions energy: -612.362 where: short stacking energy: -255.366 Base-Backbone interact. energy: -1.459 local terms energy: -267.113341 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -75.612 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -852.190416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.190416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.393744 (E_RNA) where: Base-Base interactions energy: -596.596 where: short stacking energy: -245.272 Base-Backbone interact. energy: -1.567 local terms energy: -254.230750 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. 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: -815.299437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.299437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.680913 (E_RNA) where: Base-Base interactions energy: -567.061 where: short stacking energy: -248.706 Base-Backbone interact. energy: 4.564 local terms energy: -253.183422 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -65.380 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -812.259879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.259879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.202999 (E_RNA) where: Base-Base interactions energy: -566.234 where: short stacking energy: -239.136 Base-Backbone interact. energy: 0.662 local terms energy: -248.631022 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -66.357 Dist. restrs. and SS energy: 1.943 (S_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: -795.957759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.957759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.315291 (E_RNA) where: Base-Base interactions energy: -557.300 where: short stacking energy: -221.789 Base-Backbone interact. energy: -2.818 local terms energy: -236.196393 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 0.358 (S_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: -683.581960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.581960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.947262 (E_RNA) where: Base-Base interactions energy: -480.403 where: short stacking energy: -193.998 Base-Backbone interact. energy: 0.321 local terms energy: -209.865689 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -687.264454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.264454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.058618 (E_RNA) where: Base-Base interactions energy: -470.163 where: short stacking energy: -190.546 Base-Backbone interact. energy: -1.296 local terms energy: -216.599214 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.794 (S_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: 22 Temperature: 1.250000 Total energy: -664.295889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.295889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.904872 (E_RNA) where: Base-Base interactions energy: -451.988 where: short stacking energy: -183.381 Base-Backbone interact. energy: -0.409 local terms energy: -217.508592 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: 5.609 (S_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: 22 Temperature: 1.300000 Total energy: -645.936572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.936572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.155555 (E_RNA) where: Base-Base interactions energy: -442.874 where: short stacking energy: -176.936 Base-Backbone interact. energy: -0.350 local terms energy: -203.932512 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 1.219 (S_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: 22 Temperature: 1.350000 Total energy: -584.998829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.998829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.052147 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.903 local terms energy: -209.367939 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 7.053 (S_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: 23 Temperature: 0.900000 Total energy: -864.823978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.823978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.623901 (E_RNA) where: Base-Base interactions energy: -598.247 where: short stacking energy: -238.804 Base-Backbone interact. energy: -1.734 local terms energy: -265.643112 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -70.750 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. 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: -841.994123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.994123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.819245 (E_RNA) where: Base-Base interactions energy: -586.737 where: short stacking energy: -255.414 Base-Backbone interact. energy: -0.987 local terms energy: -255.095136 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -64.711 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -825.692034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.692034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.531338 (E_RNA) where: Base-Base interactions energy: -586.366 where: short stacking energy: -237.902 Base-Backbone interact. energy: -1.717 local terms energy: -238.448065 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -65.656 Dist. restrs. and SS energy: 0.839 (S_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: 23 Temperature: 1.050000 Total energy: -803.893660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.893660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.270094 (E_RNA) where: Base-Base interactions energy: -563.779 where: short stacking energy: -249.577 Base-Backbone interact. energy: -2.640 local terms energy: -237.851111 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -770.375137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.375137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.991347 (E_RNA) where: Base-Base interactions energy: -557.281 where: short stacking energy: -233.684 Base-Backbone interact. energy: -2.738 local terms energy: -210.971844 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: 0.616 (S_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: -705.660047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.660047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.965085 (E_RNA) where: Base-Base interactions energy: -491.977 where: short stacking energy: -195.384 Base-Backbone interact. energy: 1.880 local terms energy: -226.867486 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 11.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -686.838189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.838189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.278948 (E_RNA) where: Base-Base interactions energy: -477.174 where: short stacking energy: -192.939 Base-Backbone interact. energy: -0.575 local terms energy: -209.529884 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.441 (S_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: 23 Temperature: 1.250000 Total energy: -683.379486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.379486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.449761 (E_RNA) where: Base-Base interactions energy: -477.711 where: short stacking energy: -193.240 Base-Backbone interact. energy: -0.692 local terms energy: -211.046510 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -54.875 Dist. restrs. and SS energy: 6.070 (S_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: -652.444193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.444193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.645923 (E_RNA) where: Base-Base interactions energy: -458.720 where: short stacking energy: -189.028 Base-Backbone interact. energy: -1.934 local terms energy: -192.991893 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 1.202 (S_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: 23 Temperature: 1.350000 Total energy: -551.884765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.884765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.350936 (E_RNA) where: Base-Base interactions energy: -388.030 where: short stacking energy: -148.292 Base-Backbone interact. energy: -0.731 local terms energy: -172.590131 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 9.466 (S_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: 24 Temperature: 0.900000 Total energy: -875.012068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.012068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.962214 (E_RNA) where: Base-Base interactions energy: -620.357 where: short stacking energy: -266.229 Base-Backbone interact. energy: -0.120 local terms energy: -255.485466 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. 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: -839.275654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.275654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.995444 (E_RNA) where: Base-Base interactions energy: -581.902 where: short stacking energy: -246.293 Base-Backbone interact. energy: 0.304 local terms energy: -258.397536 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -805.904199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.904199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.674250 (E_RNA) where: Base-Base interactions energy: -571.133 where: short stacking energy: -231.513 Base-Backbone interact. energy: -1.493 local terms energy: -234.048193 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -58.730 Dist. restrs. and SS energy: 0.770 (S_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: 24 Temperature: 1.050000 Total energy: -803.383518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.383518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.102646 (E_RNA) where: Base-Base interactions energy: -573.051 where: short stacking energy: -232.600 Base-Backbone interact. energy: -1.570 local terms energy: -229.481247 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -64.673 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -787.462322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.462322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.686822 (E_RNA) where: Base-Base interactions energy: -557.933 where: short stacking energy: -234.393 Base-Backbone interact. energy: -2.991 local terms energy: -226.762982 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -61.341 Dist. restrs. and SS energy: 0.225 (S_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: 24 Temperature: 1.150000 Total energy: -720.727669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.727669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.980953 (E_RNA) where: Base-Base interactions energy: -506.569 where: short stacking energy: -205.510 Base-Backbone interact. energy: -0.938 local terms energy: -220.474099 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. 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: -688.773133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.773133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.766258 (E_RNA) where: Base-Base interactions energy: -465.711 where: short stacking energy: -197.583 Base-Backbone interact. energy: -1.105 local terms energy: -222.950227 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.993 (S_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: 24 Temperature: 1.250000 Total energy: -681.714033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.714033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.761732 (E_RNA) where: Base-Base interactions energy: -483.665 where: short stacking energy: -186.779 Base-Backbone interact. energy: 1.159 local terms energy: -205.255447 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 6.048 (S_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: -655.331564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.331564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.496870 (E_RNA) where: Base-Base interactions energy: -459.233 where: short stacking energy: -191.458 Base-Backbone interact. energy: -0.476 local terms energy: -196.787596 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -547.113002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.113002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.187528 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -153.699 Base-Backbone interact. energy: -1.621 local terms energy: -166.252536 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 6.075 (S_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: 25 Temperature: 0.900000 Total energy: -850.886620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.886620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.848333 (E_RNA) where: Base-Base interactions energy: -597.932 where: short stacking energy: -244.385 Base-Backbone interact. energy: -1.017 local terms energy: -252.899438 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -67.425 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -830.055833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.055833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.733791 (E_RNA) where: Base-Base interactions energy: -574.927 where: short stacking energy: -239.791 Base-Backbone interact. energy: -1.281 local terms energy: -254.525563 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -62.433 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -818.574219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.574219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.929232 (E_RNA) where: Base-Base interactions energy: -579.897 where: short stacking energy: -216.346 Base-Backbone interact. energy: -0.710 local terms energy: -238.321840 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -57.878 Dist. restrs. and SS energy: 0.355 (S_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: -797.534201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.534201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.119286 (E_RNA) where: Base-Base interactions energy: -557.084 where: short stacking energy: -226.946 Base-Backbone interact. energy: -0.953 local terms energy: -240.081890 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -68.007 Dist. restrs. and SS energy: 0.585 (S_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: 25 Temperature: 1.100000 Total energy: -783.685627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.685627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.052981 (E_RNA) where: Base-Base interactions energy: -540.435 where: short stacking energy: -220.322 Base-Backbone interact. energy: -1.202 local terms energy: -242.416764 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -732.304036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.304036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.861202 (E_RNA) where: Base-Base interactions energy: -510.605 where: short stacking energy: -207.554 Base-Backbone interact. energy: -0.132 local terms energy: -229.124254 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -62.283 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. 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: -705.957232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.957232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.458189 (E_RNA) where: Base-Base interactions energy: -487.680 where: short stacking energy: -192.981 Base-Backbone interact. energy: -0.493 local terms energy: -218.285692 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 0.501 (S_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: 25 Temperature: 1.250000 Total energy: -703.549194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.549194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.250877 (E_RNA) where: Base-Base interactions energy: -500.493 where: short stacking energy: -196.838 Base-Backbone interact. energy: -1.415 local terms energy: -207.342889 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -65.111 Dist. restrs. and SS energy: 5.702 (S_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: -614.124132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.124132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.561807 (E_RNA) where: Base-Base interactions energy: -426.152 where: short stacking energy: -179.830 Base-Backbone interact. energy: -0.402 local terms energy: -189.007706 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -573.782576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.782576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.742595 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -161.556 Base-Backbone interact. energy: 0.981 local terms energy: -176.547137 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.960 (S_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: 26 Temperature: 0.900000 Total energy: -861.666525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.666525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.527997 (E_RNA) where: Base-Base interactions energy: -605.880 where: short stacking energy: -244.173 Base-Backbone interact. energy: -0.381 local terms energy: -256.266646 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -63.851 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -829.843104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.843104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.188836 (E_RNA) where: Base-Base interactions energy: -575.916 where: short stacking energy: -237.466 Base-Backbone interact. energy: -1.682 local terms energy: -253.590571 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -830.629209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.629209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.941496 (E_RNA) where: Base-Base interactions energy: -592.984 where: short stacking energy: -224.226 Base-Backbone interact. energy: -1.195 local terms energy: -236.762408 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: 0.312 (S_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: -772.915220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.915220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.081362 (E_RNA) where: Base-Base interactions energy: -548.147 where: short stacking energy: -221.771 Base-Backbone interact. energy: -2.242 local terms energy: -222.692742 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 0.166 (S_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: -722.732886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.732886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.682713 (E_RNA) where: Base-Base interactions energy: -507.050 where: short stacking energy: -211.832 Base-Backbone interact. energy: -1.438 local terms energy: -222.194793 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -53.477 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -769.585742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.585742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.878473 (E_RNA) where: Base-Base interactions energy: -549.408 where: short stacking energy: -226.897 Base-Backbone interact. energy: 2.282 local terms energy: -222.752871 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.293 (S_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: 26 Temperature: 1.200000 Total energy: -716.729562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.729562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.459490 (E_RNA) where: Base-Base interactions energy: -491.053 where: short stacking energy: -204.667 Base-Backbone interact. energy: -0.638 local terms energy: -232.768976 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -63.863 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. 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: -695.706074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.706074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.095864 (E_RNA) where: Base-Base interactions energy: -470.899 where: short stacking energy: -197.108 Base-Backbone interact. energy: 0.691 local terms energy: -226.888041 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -58.464 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -625.015935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.015935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.144605 (E_RNA) where: Base-Base interactions energy: -444.375 where: short stacking energy: -184.396 Base-Backbone interact. energy: -0.468 local terms energy: -184.301012 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 4.129 (S_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: -608.379802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.379802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.074620 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.638 local terms energy: -181.102098 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 2.695 (S_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: 27 Temperature: 0.900000 Total energy: -885.414059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.414059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.226409 (E_RNA) where: Base-Base interactions energy: -617.768 where: short stacking energy: -261.809 Base-Backbone interact. energy: -1.509 local terms energy: -266.950158 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -73.388 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -823.709056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.709056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.543867 (E_RNA) where: Base-Base interactions energy: -584.472 where: short stacking energy: -222.244 Base-Backbone interact. energy: -1.075 local terms energy: -238.996956 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -60.104 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -834.601872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.601872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.235190 (E_RNA) where: Base-Base interactions energy: -587.486 where: short stacking energy: -248.454 Base-Backbone interact. energy: -0.847 local terms energy: -246.901616 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -69.340 Dist. restrs. and SS energy: 0.633 (S_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: -777.180677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.180677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.800813 (E_RNA) where: Base-Base interactions energy: -547.091 where: short stacking energy: -233.110 Base-Backbone interact. energy: -0.636 local terms energy: -230.073880 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -69.867 Dist. restrs. and SS energy: 0.620 (S_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: -753.215742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.215742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.714604 (E_RNA) where: Base-Base interactions energy: -540.692 where: short stacking energy: -206.810 Base-Backbone interact. energy: -1.133 local terms energy: -218.889348 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -783.440635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.440635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.760737 (E_RNA) where: Base-Base interactions energy: -552.711 where: short stacking energy: -225.956 Base-Backbone interact. energy: 1.619 local terms energy: -232.669011 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -69.666 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -714.004855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.004855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.331599 (E_RNA) where: Base-Base interactions energy: -495.361 where: short stacking energy: -207.184 Base-Backbone interact. energy: -0.211 local terms energy: -223.759454 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -683.155363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.155363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.317776 (E_RNA) where: Base-Base interactions energy: -488.081 where: short stacking energy: -199.822 Base-Backbone interact. energy: 1.484 local terms energy: -196.720703 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.162 (S_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: 27 Temperature: 1.300000 Total energy: -632.051395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.051395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.487414 (E_RNA) where: Base-Base interactions energy: -442.013 where: short stacking energy: -177.772 Base-Backbone interact. energy: -0.439 local terms energy: -193.035284 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 3.436 (S_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: -587.378823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.378823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638713 (E_RNA) where: Base-Base interactions energy: -408.804 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.471 local terms energy: -178.363886 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. 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: -848.787118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.787118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.998877 (E_RNA) where: Base-Base interactions energy: -608.527 where: short stacking energy: -232.941 Base-Backbone interact. energy: -0.479 local terms energy: -239.992970 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -57.362 Dist. restrs. and SS energy: 0.212 (S_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: 28 Temperature: 0.950000 Total energy: -844.753754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.753754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.092866 (E_RNA) where: Base-Base interactions energy: -584.622 where: short stacking energy: -231.249 Base-Backbone interact. energy: -0.043 local terms energy: -260.427924 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -70.943 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -830.214242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.214242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.422076 (E_RNA) where: Base-Base interactions energy: -585.916 where: short stacking energy: -249.194 Base-Backbone interact. energy: -0.399 local terms energy: -245.106761 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -70.033 Dist. restrs. and SS energy: 1.208 (S_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: -787.762315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.762315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.392592 (E_RNA) where: Base-Base interactions energy: -537.205 where: short stacking energy: -227.586 Base-Backbone interact. energy: -3.041 local terms energy: -248.146556 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: 0.630 (S_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: 28 Temperature: 1.100000 Total energy: -785.352618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.352618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.099976 (E_RNA) where: Base-Base interactions energy: -559.631 where: short stacking energy: -226.303 Base-Backbone interact. energy: 1.010 local terms energy: -227.479264 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -63.085 Dist. restrs. and SS energy: 0.747 (S_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: 28 Temperature: 1.150000 Total energy: -713.819615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.819615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.758626 (E_RNA) where: Base-Base interactions energy: -509.420 where: short stacking energy: -211.326 Base-Backbone interact. energy: -0.792 local terms energy: -213.545955 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 9.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -715.904677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.904677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.095054 (E_RNA) where: Base-Base interactions energy: -500.685 where: short stacking energy: -203.697 Base-Backbone interact. energy: -0.585 local terms energy: -215.825297 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 1.190 (S_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: 28 Temperature: 1.250000 Total energy: -689.613819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.613819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.206223 (E_RNA) where: Base-Base interactions energy: -494.498 where: short stacking energy: -200.971 Base-Backbone interact. energy: -0.098 local terms energy: -200.609308 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 5.592 (S_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: 28 Temperature: 1.300000 Total energy: -652.835114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.835114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.242526 (E_RNA) where: Base-Base interactions energy: -463.026 where: short stacking energy: -187.841 Base-Backbone interact. energy: 0.334 local terms energy: -191.550352 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 1.407 (S_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: -639.951344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.951344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.394794 (E_RNA) where: Base-Base interactions energy: -439.905 where: short stacking energy: -180.381 Base-Backbone interact. energy: -1.543 local terms energy: -199.946255 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. 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: -840.370821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.370821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.073540 (E_RNA) where: Base-Base interactions energy: -579.167 where: short stacking energy: -220.530 Base-Backbone interact. energy: -0.604 local terms energy: -261.302606 where: bonds (distance) C4'-P energy: -57.131 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -59.634 Dist. restrs. and SS energy: 0.703 (S_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: 29 Temperature: 0.950000 Total energy: -844.091348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.091348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.459606 (E_RNA) where: Base-Base interactions energy: -591.990 where: short stacking energy: -250.701 Base-Backbone interact. energy: 0.562 local terms energy: -253.031762 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. 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: -833.244049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.244049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.647994 (E_RNA) where: Base-Base interactions energy: -577.917 where: short stacking energy: -251.547 Base-Backbone interact. energy: 0.177 local terms energy: -255.907746 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -70.830 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -800.218922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.218922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.746018 (E_RNA) where: Base-Base interactions energy: -565.618 where: short stacking energy: -227.656 Base-Backbone interact. energy: -1.051 local terms energy: -234.077111 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: 0.527 (S_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: 29 Temperature: 1.100000 Total energy: -780.605217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.605217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.443948 (E_RNA) where: Base-Base interactions energy: -548.856 where: short stacking energy: -224.490 Base-Backbone interact. energy: -3.066 local terms energy: -229.521171 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -54.554 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -729.235776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.235776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.811710 (E_RNA) where: Base-Base interactions energy: -517.282 where: short stacking energy: -210.682 Base-Backbone interact. energy: 0.380 local terms energy: -212.910102 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.576 (S_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: 29 Temperature: 1.200000 Total energy: -701.473231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.473231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.473431 (E_RNA) where: Base-Base interactions energy: -499.610 where: short stacking energy: -203.148 Base-Backbone interact. energy: -0.593 local terms energy: -210.270106 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -54.087 Dist. restrs. and SS energy: 9.000 (S_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: 29 Temperature: 1.250000 Total energy: -701.968195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.968195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.963510 (E_RNA) where: Base-Base interactions energy: -491.993 where: short stacking energy: -197.745 Base-Backbone interact. energy: -0.448 local terms energy: -214.522090 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -65.780 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -639.488445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.488445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.577580 (E_RNA) where: Base-Base interactions energy: -464.779 where: short stacking energy: -194.607 Base-Backbone interact. energy: -0.457 local terms energy: -175.341289 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 1.089 (S_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: -627.255897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.255897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.661620 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -181.514 Base-Backbone interact. energy: -0.541 local terms energy: -183.569056 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.406 (S_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: 30 Temperature: 0.900000 Total energy: -857.151818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.151818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.492857 (E_RNA) where: Base-Base interactions energy: -597.863 where: short stacking energy: -241.588 Base-Backbone interact. energy: -0.256 local terms energy: -259.374071 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -72.183 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -836.456700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.456700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.903984 (E_RNA) where: Base-Base interactions energy: -579.328 where: short stacking energy: -225.692 Base-Backbone interact. energy: -0.708 local terms energy: -256.868217 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -837.172165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.172165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.490527 (E_RNA) where: Base-Base interactions energy: -595.826 where: short stacking energy: -245.108 Base-Backbone interact. energy: 0.616 local terms energy: -242.280482 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -67.677 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -806.485486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.485486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.899792 (E_RNA) where: Base-Base interactions energy: -575.487 where: short stacking energy: -233.250 Base-Backbone interact. energy: -0.791 local terms energy: -230.621944 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -65.874 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -766.322010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.322010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.620149 (E_RNA) where: Base-Base interactions energy: -544.638 where: short stacking energy: -223.756 Base-Backbone interact. energy: -0.613 local terms energy: -221.369639 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -733.166556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.166556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.367599 (E_RNA) where: Base-Base interactions energy: -505.826 where: short stacking energy: -217.365 Base-Backbone interact. energy: -0.556 local terms energy: -226.984869 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -720.513932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.513932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.629430 (E_RNA) where: Base-Base interactions energy: -499.801 where: short stacking energy: -215.000 Base-Backbone interact. energy: 3.483 local terms energy: -231.311187 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -57.592 Dist. restrs. and SS energy: 7.115 (S_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: 30 Temperature: 1.250000 Total energy: -683.490301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.490301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.089764 (E_RNA) where: Base-Base interactions energy: -479.638 where: short stacking energy: -192.506 Base-Backbone interact. energy: -1.927 local terms energy: -207.524028 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 5.599 (S_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: -640.588569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.588569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.413587 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -179.116 Base-Backbone interact. energy: -0.179 local terms energy: -206.232728 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -605.216605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.216605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.736325 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -176.176 Base-Backbone interact. energy: -1.771 local terms energy: -184.777245 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 1.520 (S_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: 31 Temperature: 0.900000 Total energy: -878.990638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.990638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.659981 (E_RNA) where: Base-Base interactions energy: -624.368 where: short stacking energy: -255.206 Base-Backbone interact. energy: 1.800 local terms energy: -257.092047 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -71.468 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -841.984772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.984772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.223791 (E_RNA) where: Base-Base interactions energy: -593.892 where: short stacking energy: -233.531 Base-Backbone interact. energy: -2.574 local terms energy: -246.757746 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -67.117 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -835.688708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.688708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.945103 (E_RNA) where: Base-Base interactions energy: -586.889 where: short stacking energy: -227.017 Base-Backbone interact. energy: -1.972 local terms energy: -247.084140 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: 0.256 (S_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: -781.674627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.674627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.132985 (E_RNA) where: Base-Base interactions energy: -543.346 where: short stacking energy: -240.085 Base-Backbone interact. energy: -1.107 local terms energy: -237.679957 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -67.338 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -794.851776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.851776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.321302 (E_RNA) where: Base-Base interactions energy: -557.637 where: short stacking energy: -232.188 Base-Backbone interact. energy: -0.587 local terms energy: -237.097673 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -62.031 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -730.102526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.102526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.075288 (E_RNA) where: Base-Base interactions energy: -511.381 where: short stacking energy: -228.418 Base-Backbone interact. energy: -1.053 local terms energy: -218.641423 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -64.841 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -671.735494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.735494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.264140 (E_RNA) where: Base-Base interactions energy: -491.187 where: short stacking energy: -187.967 Base-Backbone interact. energy: -0.053 local terms energy: -187.023782 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 6.529 (S_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: 31 Temperature: 1.250000 Total energy: -682.986472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.986472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.574586 (E_RNA) where: Base-Base interactions energy: -472.223 where: short stacking energy: -194.250 Base-Backbone interact. energy: 0.876 local terms energy: -212.226863 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.588 (S_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: 31 Temperature: 1.300000 Total energy: -697.393305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.393305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.776856 (E_RNA) where: Base-Base interactions energy: -477.406 where: short stacking energy: -193.711 Base-Backbone interact. energy: -2.041 local terms energy: -223.330153 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -609.906402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.906402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.804427 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -170.598 Base-Backbone interact. energy: -0.480 local terms energy: -195.040513 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 3.898 (S_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: 32 Temperature: 0.900000 Total energy: -869.349739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.349739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.628708 (E_RNA) where: Base-Base interactions energy: -613.156 where: short stacking energy: -267.464 Base-Backbone interact. energy: -1.886 local terms energy: -254.586673 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -844.118398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.118398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.795607 (E_RNA) where: Base-Base interactions energy: -589.755 where: short stacking energy: -234.022 Base-Backbone interact. energy: -0.240 local terms energy: -254.801010 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -67.700 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -841.027174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.027174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.706131 (E_RNA) where: Base-Base interactions energy: -590.053 where: short stacking energy: -225.741 Base-Backbone interact. energy: -0.752 local terms energy: -250.901669 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -62.613 Dist. restrs. and SS energy: 0.679 (S_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: -800.943721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.943721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.354979 (E_RNA) where: Base-Base interactions energy: -561.250 where: short stacking energy: -243.170 Base-Backbone interact. energy: -0.691 local terms energy: -239.413916 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -780.640206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.640206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.953539 (E_RNA) where: Base-Base interactions energy: -543.435 where: short stacking energy: -219.347 Base-Backbone interact. energy: -0.797 local terms energy: -236.721759 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -728.956402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.956402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.464716 (E_RNA) where: Base-Base interactions energy: -497.040 where: short stacking energy: -216.641 Base-Backbone interact. energy: -2.002 local terms energy: -230.422917 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -60.040 Dist. restrs. and SS energy: 0.508 (S_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: 32 Temperature: 1.200000 Total energy: -704.486987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.486987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.758300 (E_RNA) where: Base-Base interactions energy: -488.923 where: short stacking energy: -190.280 Base-Backbone interact. energy: 0.133 local terms energy: -215.968681 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -675.364262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.364262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.736857 (E_RNA) where: Base-Base interactions energy: -479.911 where: short stacking energy: -195.450 Base-Backbone interact. energy: -0.314 local terms energy: -202.511938 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -55.985 Dist. restrs. and SS energy: 7.373 (S_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: 32 Temperature: 1.300000 Total energy: -682.157933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.157933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.670683 (E_RNA) where: Base-Base interactions energy: -493.625 where: short stacking energy: -188.574 Base-Backbone interact. energy: 5.176 local terms energy: -198.221729 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -574.363495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.363495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.549836 (E_RNA) where: Base-Base interactions energy: -394.495 where: short stacking energy: -176.063 Base-Backbone interact. energy: 0.044 local terms energy: -181.098910 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 1.186 (S_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: 33 Temperature: 0.900000 Total energy: -877.610411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.610411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.315693 (E_RNA) where: Base-Base interactions energy: -607.409 where: short stacking energy: -259.872 Base-Backbone interact. energy: -0.600 local terms energy: -270.307055 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -72.163 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -826.798835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.798835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.106998 (E_RNA) where: Base-Base interactions energy: -588.648 where: short stacking energy: -228.689 Base-Backbone interact. energy: -2.245 local terms energy: -236.213697 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -820.695407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.695407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.609956 (E_RNA) where: Base-Base interactions energy: -577.554 where: short stacking energy: -228.851 Base-Backbone interact. energy: 0.189 local terms energy: -244.245259 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -788.173748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.173748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.583547 (E_RNA) where: Base-Base interactions energy: -548.775 where: short stacking energy: -236.031 Base-Backbone interact. energy: -0.697 local terms energy: -239.110925 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -64.256 Dist. restrs. and SS energy: 0.410 (S_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: -779.152262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.152262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.406697 (E_RNA) where: Base-Base interactions energy: -559.129 where: short stacking energy: -226.502 Base-Backbone interact. energy: 1.617 local terms energy: -221.895091 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -739.712970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.712970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.524298 (E_RNA) where: Base-Base interactions energy: -517.851 where: short stacking energy: -219.934 Base-Backbone interact. energy: -0.512 local terms energy: -222.160690 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -60.766 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. 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: -693.681574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.681574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.139610 (E_RNA) where: Base-Base interactions energy: -481.314 where: short stacking energy: -206.971 Base-Backbone interact. energy: -1.027 local terms energy: -211.798218 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.458 (S_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: 33 Temperature: 1.250000 Total energy: -710.572247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.572247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.877547 (E_RNA) where: Base-Base interactions energy: -498.388 where: short stacking energy: -207.484 Base-Backbone interact. energy: -0.391 local terms energy: -217.098556 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -674.081337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.081337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.739879 (E_RNA) where: Base-Base interactions energy: -467.021 where: short stacking energy: -199.330 Base-Backbone interact. energy: 0.489 local terms energy: -217.207671 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -58.381 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -622.409495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.409495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.990785 (E_RNA) where: Base-Base interactions energy: -426.834 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.702 local terms energy: -196.454939 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 1.581 (S_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: 34 Temperature: 0.900000 Total energy: -878.500371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.500371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.500586 (E_RNA) where: Base-Base interactions energy: -603.382 where: short stacking energy: -264.035 Base-Backbone interact. energy: -1.392 local terms energy: -274.727001 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -54.400 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -75.351 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -835.990753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.990753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.549578 (E_RNA) where: Base-Base interactions energy: -596.194 where: short stacking energy: -238.131 Base-Backbone interact. energy: 0.451 local terms energy: -240.806240 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -820.392479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.392479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.940729 (E_RNA) where: Base-Base interactions energy: -582.029 where: short stacking energy: -249.760 Base-Backbone interact. energy: -0.787 local terms energy: -238.124557 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -65.233 Dist. restrs. and SS energy: 0.548 (S_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: 34 Temperature: 1.050000 Total energy: -791.198123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.198123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.991316 (E_RNA) where: Base-Base interactions energy: -559.335 where: short stacking energy: -237.297 Base-Backbone interact. energy: 2.149 local terms energy: -234.805621 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -45.585 tors. eta vs tors. theta energy: -63.579 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -774.431112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.431112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.772469 (E_RNA) where: Base-Base interactions energy: -540.824 where: short stacking energy: -231.456 Base-Backbone interact. energy: 0.116 local terms energy: -235.064549 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: 1.341 (S_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: -761.572948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.572948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.449445 (E_RNA) where: Base-Base interactions energy: -515.850 where: short stacking energy: -193.282 Base-Backbone interact. energy: 0.968 local terms energy: -247.567503 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -719.365931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.365931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.617948 (E_RNA) where: Base-Base interactions energy: -504.498 where: short stacking energy: -196.501 Base-Backbone interact. energy: -1.911 local terms energy: -213.208780 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.252 (S_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: 34 Temperature: 1.250000 Total energy: -664.261081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.261081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.419735 (E_RNA) where: Base-Base interactions energy: -475.581 where: short stacking energy: -191.723 Base-Backbone interact. energy: -1.196 local terms energy: -194.642851 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -641.074199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.074199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.015769 (E_RNA) where: Base-Base interactions energy: -451.360 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.995 local terms energy: -195.660163 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 6.942 (S_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: 34 Temperature: 1.350000 Total energy: -594.713787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.713787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.858276 (E_RNA) where: Base-Base interactions energy: -412.862 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.480 local terms energy: -182.516476 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 1.144 (S_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: 35 Temperature: 0.900000 Total energy: -869.301195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.301195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.977185 (E_RNA) where: Base-Base interactions energy: -603.693 where: short stacking energy: -259.417 Base-Backbone interact. energy: 2.927 local terms energy: -269.210340 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -849.517123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.517123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.770119 (E_RNA) where: Base-Base interactions energy: -595.453 where: short stacking energy: -260.123 Base-Backbone interact. energy: 2.448 local terms energy: -256.765116 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -64.941 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -820.302564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.302564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.743410 (E_RNA) where: Base-Base interactions energy: -585.188 where: short stacking energy: -223.747 Base-Backbone interact. energy: -1.038 local terms energy: -234.517587 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -63.336 Dist. restrs. and SS energy: 0.441 (S_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: 35 Temperature: 1.050000 Total energy: -797.654193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.654193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.058960 (E_RNA) where: Base-Base interactions energy: -564.484 where: short stacking energy: -213.234 Base-Backbone interact. energy: -1.246 local terms energy: -232.329061 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -778.217648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.217648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.695554 (E_RNA) where: Base-Base interactions energy: -549.793 where: short stacking energy: -222.415 Base-Backbone interact. energy: -1.319 local terms energy: -227.583000 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: 0.478 (S_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: -745.140512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.140512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.619496 (E_RNA) where: Base-Base interactions energy: -523.292 where: short stacking energy: -236.678 Base-Backbone interact. energy: -0.237 local terms energy: -222.090093 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -62.990 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -684.328408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.328408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.014506 (E_RNA) where: Base-Base interactions energy: -480.582 where: short stacking energy: -190.698 Base-Backbone interact. energy: 1.828 local terms energy: -206.260050 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.686 (S_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: 35 Temperature: 1.250000 Total energy: -692.882160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.882160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.198054 (E_RNA) where: Base-Base interactions energy: -486.998 where: short stacking energy: -195.182 Base-Backbone interact. energy: -0.730 local terms energy: -211.470348 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -636.256718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.256718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.588758 (E_RNA) where: Base-Base interactions energy: -439.594 where: short stacking energy: -193.500 Base-Backbone interact. energy: -0.769 local terms energy: -197.225048 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 1.332 (S_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: 35 Temperature: 1.350000 Total energy: -584.523771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.523771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890135 (E_RNA) where: Base-Base interactions energy: -399.303 where: short stacking energy: -158.309 Base-Backbone interact. energy: -1.733 local terms energy: -185.853588 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 2.366 (S_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: 36 Temperature: 0.900000 Total energy: -858.001831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.001831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.465403 (E_RNA) where: Base-Base interactions energy: -592.865 where: short stacking energy: -260.812 Base-Backbone interact. energy: -0.371 local terms energy: -265.229243 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -69.487 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -844.782665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.782665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.162686 (E_RNA) where: Base-Base interactions energy: -590.276 where: short stacking energy: -245.311 Base-Backbone interact. energy: -0.328 local terms energy: -254.557728 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -66.671 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -828.519952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.519952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.221681 (E_RNA) where: Base-Base interactions energy: -582.552 where: short stacking energy: -247.602 Base-Backbone interact. energy: 0.862 local terms energy: -247.531569 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -66.718 Dist. restrs. and SS energy: 0.702 (S_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: 36 Temperature: 1.050000 Total energy: -829.799457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.799457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.024137 (E_RNA) where: Base-Base interactions energy: -574.331 where: short stacking energy: -235.040 Base-Backbone interact. energy: -2.783 local terms energy: -252.909656 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -64.556 Dist. restrs. and SS energy: 0.225 (S_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: -793.920119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.920119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.406546 (E_RNA) where: Base-Base interactions energy: -542.828 where: short stacking energy: -219.298 Base-Backbone interact. energy: -0.931 local terms energy: -250.647862 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -76.337 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -735.956173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.956173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.284627 (E_RNA) where: Base-Base interactions energy: -505.447 where: short stacking energy: -195.933 Base-Backbone interact. energy: 0.889 local terms energy: -231.726681 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -67.721 Dist. restrs. and SS energy: 0.328 (S_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: 36 Temperature: 1.200000 Total energy: -725.542663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.542663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.409618 (E_RNA) where: Base-Base interactions energy: -508.168 where: short stacking energy: -208.538 Base-Backbone interact. energy: -1.753 local terms energy: -221.489074 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. 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: -681.502240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.502240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.833498 (E_RNA) where: Base-Base interactions energy: -484.876 where: short stacking energy: -181.476 Base-Backbone interact. energy: 0.096 local terms energy: -197.053519 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -665.940027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.940027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.173165 (E_RNA) where: Base-Base interactions energy: -473.301 where: short stacking energy: -200.146 Base-Backbone interact. energy: -1.346 local terms energy: -192.525658 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 1.233 (S_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: 36 Temperature: 1.350000 Total energy: -603.103551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.103551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.622411 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.056 local terms energy: -182.043336 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 2.519 (S_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: 37 Temperature: 0.900000 Total energy: -851.265211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.265211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.631556 (E_RNA) where: Base-Base interactions energy: -578.216 where: short stacking energy: -238.999 Base-Backbone interact. energy: -3.305 local terms energy: -270.110430 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -66.063 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -836.910906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.910906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.602369 (E_RNA) where: Base-Base interactions energy: -585.862 where: short stacking energy: -232.191 Base-Backbone interact. energy: -0.018 local terms energy: -251.723188 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: 0.691 (S_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: 37 Temperature: 1.000000 Total energy: -815.186867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.186867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.017450 (E_RNA) where: Base-Base interactions energy: -576.100 where: short stacking energy: -242.348 Base-Backbone interact. energy: 1.484 local terms energy: -241.400716 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -65.481 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -810.480889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.480889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.946081 (E_RNA) where: Base-Base interactions energy: -567.229 where: short stacking energy: -239.004 Base-Backbone interact. energy: -1.093 local terms energy: -242.623558 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -68.046 Dist. restrs. and SS energy: 0.465 (S_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: -790.811116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.811116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.185523 (E_RNA) where: Base-Base interactions energy: -544.489 where: short stacking energy: -233.057 Base-Backbone interact. energy: 2.381 local terms energy: -250.078380 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -68.314 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -738.206047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.206047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.595368 (E_RNA) where: Base-Base interactions energy: -514.700 where: short stacking energy: -206.556 Base-Backbone interact. energy: -2.356 local terms energy: -221.538836 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -64.670 Dist. restrs. and SS energy: 0.389 (S_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: 37 Temperature: 1.200000 Total energy: -723.613294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.613294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.800515 (E_RNA) where: Base-Base interactions energy: -498.506 where: short stacking energy: -202.202 Base-Backbone interact. energy: 0.935 local terms energy: -231.229657 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -63.449 Dist. restrs. and SS energy: 5.187 (S_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: 37 Temperature: 1.250000 Total energy: -686.960786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.960786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.357438 (E_RNA) where: Base-Base interactions energy: -487.272 where: short stacking energy: -192.049 Base-Backbone interact. energy: -2.308 local terms energy: -197.776774 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -638.899559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.899559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.164173 (E_RNA) where: Base-Base interactions energy: -445.599 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.789 local terms energy: -193.775640 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 1.265 (S_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: 37 Temperature: 1.350000 Total energy: -598.723303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.723303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.885166 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -168.547 Base-Backbone interact. energy: 3.357 local terms energy: -196.416986 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 5.162 (S_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: 38 Temperature: 0.900000 Total energy: -860.573751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.573751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.117660 (E_RNA) where: Base-Base interactions energy: -590.670 where: short stacking energy: -259.288 Base-Backbone interact. energy: -1.716 local terms energy: -268.732001 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -73.824 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -845.480164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.480164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.959111 (E_RNA) where: Base-Base interactions energy: -590.390 where: short stacking energy: -239.022 Base-Backbone interact. energy: -1.002 local terms energy: -254.567075 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -72.130 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -844.818212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.818212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.311892 (E_RNA) where: Base-Base interactions energy: -600.078 where: short stacking energy: -241.950 Base-Backbone interact. energy: -1.410 local terms energy: -243.824214 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -67.799 Dist. restrs. and SS energy: 0.494 (S_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: 38 Temperature: 1.050000 Total energy: -811.075604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.075604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.814320 (E_RNA) where: Base-Base interactions energy: -570.923 where: short stacking energy: -242.664 Base-Backbone interact. energy: -0.468 local terms energy: -240.422760 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -64.686 Dist. restrs. and SS energy: 0.739 (S_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: -780.770979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.770979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.236219 (E_RNA) where: Base-Base interactions energy: -545.372 where: short stacking energy: -225.792 Base-Backbone interact. energy: -1.658 local terms energy: -234.205872 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -66.372 Dist. restrs. and SS energy: 0.465 (S_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: 38 Temperature: 1.150000 Total energy: -753.216690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.216690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.857854 (E_RNA) where: Base-Base interactions energy: -521.810 where: short stacking energy: -220.421 Base-Backbone interact. energy: -0.455 local terms energy: -231.592866 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -60.056 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -719.035636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.035636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.877832 (E_RNA) where: Base-Base interactions energy: -506.236 where: short stacking energy: -217.305 Base-Backbone interact. energy: -1.496 local terms energy: -212.146085 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.842 (S_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: 38 Temperature: 1.250000 Total energy: -721.116770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.116770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.475652 (E_RNA) where: Base-Base interactions energy: -513.840 where: short stacking energy: -217.468 Base-Backbone interact. energy: -1.999 local terms energy: -209.637465 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -64.799 Dist. restrs. and SS energy: 4.359 (S_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: 38 Temperature: 1.300000 Total energy: -597.845844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.845844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.179293 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -160.729 Base-Backbone interact. energy: -1.149 local terms energy: -176.535622 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -613.391802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.391802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.709963 (E_RNA) where: Base-Base interactions energy: -444.306 where: short stacking energy: -177.362 Base-Backbone interact. energy: -1.173 local terms energy: -169.230767 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 1.318 (S_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: 39 Temperature: 0.900000 Total energy: -852.783765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.783765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.019794 (E_RNA) where: Base-Base interactions energy: -587.324 where: short stacking energy: -255.041 Base-Backbone interact. energy: -1.033 local terms energy: -264.662864 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -857.349932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.349932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.631161 (E_RNA) where: Base-Base interactions energy: -591.971 where: short stacking energy: -240.967 Base-Backbone interact. energy: -2.665 local terms energy: -262.995366 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -65.456 Dist. restrs. and SS energy: 0.281 (S_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: 39 Temperature: 1.000000 Total energy: -828.829022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.829022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.083957 (E_RNA) where: Base-Base interactions energy: -588.639 where: short stacking energy: -239.723 Base-Backbone interact. energy: -1.492 local terms energy: -238.953506 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -68.161 Dist. restrs. and SS energy: 0.255 (S_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: 39 Temperature: 1.050000 Total energy: -798.645820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.645820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.154679 (E_RNA) where: Base-Base interactions energy: -573.942 where: short stacking energy: -225.854 Base-Backbone interact. energy: -0.105 local terms energy: -225.107482 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -64.872 Dist. restrs. and SS energy: 0.509 (S_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: -781.958864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.958864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.627519 (E_RNA) where: Base-Base interactions energy: -551.950 where: short stacking energy: -223.086 Base-Backbone interact. energy: -0.042 local terms energy: -230.635389 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.669 (S_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: 39 Temperature: 1.150000 Total energy: -759.460242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.460242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.949654 (E_RNA) where: Base-Base interactions energy: -530.024 where: short stacking energy: -226.859 Base-Backbone interact. energy: -1.073 local terms energy: -228.852126 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -64.835 Dist. restrs. and SS energy: 0.489 (S_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: 39 Temperature: 1.200000 Total energy: -732.268625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.268625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.743533 (E_RNA) where: Base-Base interactions energy: -499.112 where: short stacking energy: -225.527 Base-Backbone interact. energy: -1.451 local terms energy: -232.180015 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -62.573 Dist. restrs. and SS energy: 0.475 (S_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: 39 Temperature: 1.250000 Total energy: -707.178319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.178319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.878975 (E_RNA) where: Base-Base interactions energy: -495.382 where: short stacking energy: -211.079 Base-Backbone interact. energy: -0.902 local terms energy: -216.594818 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: 5.701 (S_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: 39 Temperature: 1.300000 Total energy: -605.356908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.356908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197405 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -167.844 Base-Backbone interact. energy: 3.160 local terms energy: -209.957302 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -625.610374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.610374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.955593 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -177.261 Base-Backbone interact. energy: 0.684 local terms energy: -195.571821 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 4.345 (S_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: 40 Temperature: 0.900000 Total energy: -850.951434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.951434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.237926 (E_RNA) where: Base-Base interactions energy: -587.083 where: short stacking energy: -254.893 Base-Backbone interact. energy: -2.310 local terms energy: -261.844957 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -850.082229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.082229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.775795 (E_RNA) where: Base-Base interactions energy: -591.544 where: short stacking energy: -233.531 Base-Backbone interact. energy: -0.666 local terms energy: -258.565118 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: 0.694 (S_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: 40 Temperature: 1.000000 Total energy: -832.319240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.319240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.691618 (E_RNA) where: Base-Base interactions energy: -582.606 where: short stacking energy: -236.028 Base-Backbone interact. energy: -0.723 local terms energy: -249.362709 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -69.775 Dist. restrs. and SS energy: 0.372 (S_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: 40 Temperature: 1.050000 Total energy: -795.795013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.795013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.929993 (E_RNA) where: Base-Base interactions energy: -574.548 where: short stacking energy: -248.084 Base-Backbone interact. energy: 1.686 local terms energy: -223.068084 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -68.325 Dist. restrs. and SS energy: 0.135 (S_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: 40 Temperature: 1.100000 Total energy: -780.718311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.718311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.895696 (E_RNA) where: Base-Base interactions energy: -544.010 where: short stacking energy: -234.243 Base-Backbone interact. energy: -0.610 local terms energy: -237.275237 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -65.087 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -719.386968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.386968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.299978 (E_RNA) where: Base-Base interactions energy: -529.621 where: short stacking energy: -213.097 Base-Backbone interact. energy: -0.983 local terms energy: -189.695537 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -57.170 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -699.060274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.060274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.777160 (E_RNA) where: Base-Base interactions energy: -475.224 where: short stacking energy: -197.589 Base-Backbone interact. energy: -1.355 local terms energy: -229.198005 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -61.313 Dist. restrs. and SS energy: 6.717 (S_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: 40 Temperature: 1.250000 Total energy: -690.959215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.959215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.346278 (E_RNA) where: Base-Base interactions energy: -480.313 where: short stacking energy: -201.270 Base-Backbone interact. energy: 0.828 local terms energy: -211.861706 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -58.779 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -630.986081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.986081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.465508 (E_RNA) where: Base-Base interactions energy: -450.435 where: short stacking energy: -179.359 Base-Backbone interact. energy: -1.064 local terms energy: -179.966562 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.479 (S_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: 40 Temperature: 1.350000 Total energy: -583.135725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.135725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134498 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.582 local terms energy: -177.498854 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 4.999 (S_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: 41 Temperature: 0.900000 Total energy: -856.959329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.959329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.186060 (E_RNA) where: Base-Base interactions energy: -602.275 where: short stacking energy: -255.185 Base-Backbone interact. energy: -3.605 local terms energy: -251.306011 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -69.877 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -844.239854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.239854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.475925 (E_RNA) where: Base-Base interactions energy: -585.141 where: short stacking energy: -227.865 Base-Backbone interact. energy: 3.995 local terms energy: -263.329532 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: 0.236 (S_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: 41 Temperature: 1.000000 Total energy: -840.336874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.336874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.953623 (E_RNA) where: Base-Base interactions energy: -588.243 where: short stacking energy: -258.145 Base-Backbone interact. energy: -1.574 local terms energy: -251.135787 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -74.790 Dist. restrs. and SS energy: 0.617 (S_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: 41 Temperature: 1.050000 Total energy: -824.339067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.339067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.788355 (E_RNA) where: Base-Base interactions energy: -573.242 where: short stacking energy: -251.371 Base-Backbone interact. energy: -0.726 local terms energy: -250.820320 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -71.667 Dist. restrs. and SS energy: 0.449 (S_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: 41 Temperature: 1.100000 Total energy: -786.002138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.002138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.615923 (E_RNA) where: Base-Base interactions energy: -542.118 where: short stacking energy: -230.871 Base-Backbone interact. energy: -0.326 local terms energy: -244.171368 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -68.165 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -743.620278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.620278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.699555 (E_RNA) where: Base-Base interactions energy: -523.336 where: short stacking energy: -215.001 Base-Backbone interact. energy: 4.146 local terms energy: -228.509117 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -65.653 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -691.694661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.694661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.005930 (E_RNA) where: Base-Base interactions energy: -494.996 where: short stacking energy: -198.101 Base-Backbone interact. energy: -1.027 local terms energy: -195.982820 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -56.780 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -680.942089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.942089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.198316 (E_RNA) where: Base-Base interactions energy: -473.981 where: short stacking energy: -191.308 Base-Backbone interact. energy: 0.487 local terms energy: -208.704378 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -656.743781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.743781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.069439 (E_RNA) where: Base-Base interactions energy: -465.160 where: short stacking energy: -186.853 Base-Backbone interact. energy: 0.710 local terms energy: -193.619758 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 1.326 (S_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: 41 Temperature: 1.350000 Total energy: -569.731408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.538373 (E_RNA) where: Base-Base interactions energy: -387.619 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.121 local terms energy: -184.797829 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. 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: -864.242184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.242184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.513073 (E_RNA) where: Base-Base interactions energy: -625.088 where: short stacking energy: -244.321 Base-Backbone interact. energy: -2.403 local terms energy: -237.022252 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -856.196777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.196777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.392152 (E_RNA) where: Base-Base interactions energy: -605.128 where: short stacking energy: -264.586 Base-Backbone interact. energy: -0.039 local terms energy: -251.225157 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -837.643256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.643256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.263200 (E_RNA) where: Base-Base interactions energy: -590.453 where: short stacking energy: -241.312 Base-Backbone interact. energy: -0.824 local terms energy: -246.985890 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -65.681 Dist. restrs. and SS energy: 0.620 (S_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: 42 Temperature: 1.050000 Total energy: -827.973338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.973338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.790837 (E_RNA) where: Base-Base interactions energy: -599.378 where: short stacking energy: -244.532 Base-Backbone interact. energy: 0.207 local terms energy: -229.620540 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -65.553 Dist. restrs. and SS energy: 0.817 (S_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: 42 Temperature: 1.100000 Total energy: -781.667553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.667553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.176226 (E_RNA) where: Base-Base interactions energy: -558.698 where: short stacking energy: -234.044 Base-Backbone interact. energy: 1.960 local terms energy: -225.438171 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 0.509 (S_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: -745.200643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.200643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.903219 (E_RNA) where: Base-Base interactions energy: -524.868 where: short stacking energy: -238.543 Base-Backbone interact. energy: 0.580 local terms energy: -226.614810 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -69.387 Dist. restrs. and SS energy: 5.703 (S_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: 42 Temperature: 1.200000 Total energy: -721.956504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.956504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.406317 (E_RNA) where: Base-Base interactions energy: -500.736 where: short stacking energy: -196.580 Base-Backbone interact. energy: -1.959 local terms energy: -219.711440 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -705.362694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.362694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.595091 (E_RNA) where: Base-Base interactions energy: -500.872 where: short stacking energy: -197.530 Base-Backbone interact. energy: -0.252 local terms energy: -204.471337 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -669.434437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.434437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.025187 (E_RNA) where: Base-Base interactions energy: -470.440 where: short stacking energy: -198.498 Base-Backbone interact. energy: 1.364 local terms energy: -200.948679 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.591 (S_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: 42 Temperature: 1.350000 Total energy: -568.591923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.591923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.449639 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -158.376 Base-Backbone interact. energy: -1.446 local terms energy: -177.351427 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. 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: -850.926555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.926555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.366845 (E_RNA) where: Base-Base interactions energy: -588.619 where: short stacking energy: -243.144 Base-Backbone interact. energy: -1.077 local terms energy: -261.670743 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. 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: -836.902897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.902897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.507806 (E_RNA) where: Base-Base interactions energy: -584.138 where: short stacking energy: -233.091 Base-Backbone interact. energy: -2.332 local terms energy: -251.037551 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -62.082 Dist. restrs. and SS energy: 0.605 (S_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: 43 Temperature: 1.000000 Total energy: -822.409198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.409198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.178070 (E_RNA) where: Base-Base interactions energy: -576.194 where: short stacking energy: -238.950 Base-Backbone interact. energy: 0.173 local terms energy: -247.157117 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -66.816 Dist. restrs. and SS energy: 0.769 (S_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: 43 Temperature: 1.050000 Total energy: -823.786412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.786412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.803215 (E_RNA) where: Base-Base interactions energy: -583.005 where: short stacking energy: -238.735 Base-Backbone interact. energy: -0.157 local terms energy: -241.640876 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -62.850 Dist. restrs. and SS energy: 1.017 (S_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: 43 Temperature: 1.100000 Total energy: -789.441028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.441028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.210371 (E_RNA) where: Base-Base interactions energy: -553.239 where: short stacking energy: -230.332 Base-Backbone interact. energy: -1.045 local terms energy: -235.926580 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -67.950 Dist. restrs. and SS energy: 0.769 (S_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: -749.046035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.046035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.654284 (E_RNA) where: Base-Base interactions energy: -532.237 where: short stacking energy: -234.537 Base-Backbone interact. energy: -1.637 local terms energy: -221.780107 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -71.009 Dist. restrs. and SS energy: 6.608 (S_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: 43 Temperature: 1.200000 Total energy: -717.702189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.702189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.158593 (E_RNA) where: Base-Base interactions energy: -504.772 where: short stacking energy: -221.563 Base-Backbone interact. energy: -0.796 local terms energy: -212.590221 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 0.456 (S_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: 43 Temperature: 1.250000 Total energy: -675.777796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.777796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.857793 (E_RNA) where: Base-Base interactions energy: -480.640 where: short stacking energy: -190.410 Base-Backbone interact. energy: -1.858 local terms energy: -194.359873 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -667.121508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.121508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.902747 (E_RNA) where: Base-Base interactions energy: -480.196 where: short stacking energy: -194.269 Base-Backbone interact. energy: -1.502 local terms energy: -186.204815 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.781 (S_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: 43 Temperature: 1.350000 Total energy: -571.386031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.386031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.627321 (E_RNA) where: Base-Base interactions energy: -381.666 where: short stacking energy: -168.331 Base-Backbone interact. energy: 2.614 local terms energy: -195.575417 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 3.241 (S_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: 44 Temperature: 0.900000 Total energy: -830.793060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.793060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.264611 (E_RNA) where: Base-Base interactions energy: -568.319 where: short stacking energy: -243.051 Base-Backbone interact. energy: -0.971 local terms energy: -261.975088 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -854.437298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.437298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.707413 (E_RNA) where: Base-Base interactions energy: -597.816 where: short stacking energy: -237.994 Base-Backbone interact. energy: -1.075 local terms energy: -255.816263 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -67.974 Dist. restrs. and SS energy: 0.270 (S_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: 44 Temperature: 1.000000 Total energy: -830.068424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.068424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.768095 (E_RNA) where: Base-Base interactions energy: -591.123 where: short stacking energy: -242.830 Base-Backbone interact. energy: 4.870 local terms energy: -244.515253 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -70.207 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -816.024792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.024792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.402663 (E_RNA) where: Base-Base interactions energy: -582.764 where: short stacking energy: -241.152 Base-Backbone interact. energy: 1.067 local terms energy: -234.705424 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 0.378 (S_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: 44 Temperature: 1.100000 Total energy: -801.302979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.302979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.833459 (E_RNA) where: Base-Base interactions energy: -553.766 where: short stacking energy: -237.419 Base-Backbone interact. energy: -1.138 local terms energy: -246.929442 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -69.654 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -724.043938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.043938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.886735 (E_RNA) where: Base-Base interactions energy: -493.044 where: short stacking energy: -203.196 Base-Backbone interact. energy: -1.031 local terms energy: -236.811925 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: 6.843 (S_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: 44 Temperature: 1.200000 Total energy: -716.975708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.975708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.474211 (E_RNA) where: Base-Base interactions energy: -489.069 where: short stacking energy: -202.781 Base-Backbone interact. energy: -2.831 local terms energy: -225.574399 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: 0.499 (S_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: 44 Temperature: 1.250000 Total energy: -666.614528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.614528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.510594 (E_RNA) where: Base-Base interactions energy: -461.247 where: short stacking energy: -183.021 Base-Backbone interact. energy: 0.612 local terms energy: -206.875107 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. 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: -614.624784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.624784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.717891 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.839 local terms energy: -183.936710 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -573.916735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.916735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.992750 (E_RNA) where: Base-Base interactions energy: -407.443 where: short stacking energy: -153.607 Base-Backbone interact. energy: -1.225 local terms energy: -170.325169 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 5.076 (S_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: 45 Temperature: 0.900000 Total energy: -858.735297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.735297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.903256 (E_RNA) where: Base-Base interactions energy: -585.993 where: short stacking energy: -252.758 Base-Backbone interact. energy: -0.262 local terms energy: -272.647504 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: 0.168 (S_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: 45 Temperature: 0.950000 Total energy: -845.314985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.314985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.662330 (E_RNA) where: Base-Base interactions energy: -590.201 where: short stacking energy: -249.970 Base-Backbone interact. energy: -1.443 local terms energy: -254.017747 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -72.800 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -822.763627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.763627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.485680 (E_RNA) where: Base-Base interactions energy: -596.920 where: short stacking energy: -236.158 Base-Backbone interact. energy: -0.249 local terms energy: -226.317073 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -58.961 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -823.721074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.721074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.017640 (E_RNA) where: Base-Base interactions energy: -577.621 where: short stacking energy: -234.195 Base-Backbone interact. energy: 1.713 local terms energy: -248.109257 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -63.070 Dist. restrs. and SS energy: 0.297 (S_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: 45 Temperature: 1.100000 Total energy: -789.638597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.638597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.885379 (E_RNA) where: Base-Base interactions energy: -545.558 where: short stacking energy: -242.082 Base-Backbone interact. energy: -0.052 local terms energy: -244.274579 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -73.688 Dist. restrs. and SS energy: 0.247 (S_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: 45 Temperature: 1.150000 Total energy: -737.619454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.619454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.372641 (E_RNA) where: Base-Base interactions energy: -515.293 where: short stacking energy: -209.919 Base-Backbone interact. energy: -1.003 local terms energy: -222.076229 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: 0.753 (S_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: 45 Temperature: 1.200000 Total energy: -726.415487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.415487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.418408 (E_RNA) where: Base-Base interactions energy: -512.452 where: short stacking energy: -200.092 Base-Backbone interact. energy: 2.330 local terms energy: -223.296257 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -55.917 Dist. restrs. and SS energy: 7.003 (S_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: 45 Temperature: 1.250000 Total energy: -711.297718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.297718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.060805 (E_RNA) where: Base-Base interactions energy: -491.231 where: short stacking energy: -193.457 Base-Backbone interact. energy: 0.135 local terms energy: -220.965243 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. 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: -661.219871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.219871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.503295 (E_RNA) where: Base-Base interactions energy: -465.995 where: short stacking energy: -184.036 Base-Backbone interact. energy: -0.109 local terms energy: -195.400174 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -593.487724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.487724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.531833 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -172.510 Base-Backbone interact. energy: 0.411 local terms energy: -167.196339 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 1.044 (S_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: 46 Temperature: 0.900000 Total energy: -855.397339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.397339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.758053 (E_RNA) where: Base-Base interactions energy: -592.432 where: short stacking energy: -255.408 Base-Backbone interact. energy: -1.249 local terms energy: -262.077182 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -71.440 Dist. restrs. and SS energy: 0.361 (S_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: 46 Temperature: 0.950000 Total energy: -836.127533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.127533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.603531 (E_RNA) where: Base-Base interactions energy: -582.714 where: short stacking energy: -249.655 Base-Backbone interact. energy: -1.323 local terms energy: -252.566454 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -70.086 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -847.923002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.923002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.558328 (E_RNA) where: Base-Base interactions energy: -600.851 where: short stacking energy: -222.561 Base-Backbone interact. energy: -0.717 local terms energy: -246.990231 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -792.685114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.685114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.108664 (E_RNA) where: Base-Base interactions energy: -569.389 where: short stacking energy: -236.008 Base-Backbone interact. energy: 1.735 local terms energy: -225.454780 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -726.328574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.328574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.020839 (E_RNA) where: Base-Base interactions energy: -516.746 where: short stacking energy: -215.536 Base-Backbone interact. energy: 5.027 local terms energy: -215.302649 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: 0.692 (S_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: 46 Temperature: 1.150000 Total energy: -777.426610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.426610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.846605 (E_RNA) where: Base-Base interactions energy: -535.352 where: short stacking energy: -221.311 Base-Backbone interact. energy: -0.540 local terms energy: -241.954614 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: 0.420 (S_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: 46 Temperature: 1.200000 Total energy: -708.099733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.099733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.095524 (E_RNA) where: Base-Base interactions energy: -500.014 where: short stacking energy: -211.236 Base-Backbone interact. energy: -1.108 local terms energy: -213.973416 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -62.541 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -696.804232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.804232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.149147 (E_RNA) where: Base-Base interactions energy: -516.615 where: short stacking energy: -204.069 Base-Backbone interact. energy: -0.557 local terms energy: -179.977181 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. 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: -683.135711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.135711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.706469 (E_RNA) where: Base-Base interactions energy: -466.433 where: short stacking energy: -210.696 Base-Backbone interact. energy: 0.100 local terms energy: -217.373316 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -623.054970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.054970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.769501 (E_RNA) where: Base-Base interactions energy: -445.463 where: short stacking energy: -171.070 Base-Backbone interact. energy: -2.070 local terms energy: -179.236057 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 3.715 (S_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: 47 Temperature: 0.900000 Total energy: -846.178077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.178077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.529978 (E_RNA) where: Base-Base interactions energy: -588.387 where: short stacking energy: -259.583 Base-Backbone interact. energy: -0.549 local terms energy: -257.594798 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -66.722 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -851.498137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.498137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.271882 (E_RNA) where: Base-Base interactions energy: -591.349 where: short stacking energy: -251.769 Base-Backbone interact. energy: -2.095 local terms energy: -258.828116 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -73.898 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -827.110455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.110455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.304799 (E_RNA) where: Base-Base interactions energy: -595.900 where: short stacking energy: -231.764 Base-Backbone interact. energy: -0.357 local terms energy: -231.047443 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -62.391 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -796.494640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.494640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.412163 (E_RNA) where: Base-Base interactions energy: -558.364 where: short stacking energy: -238.518 Base-Backbone interact. energy: -0.152 local terms energy: -238.895361 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -747.515600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.515600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.617496 (E_RNA) where: Base-Base interactions energy: -525.421 where: short stacking energy: -209.981 Base-Backbone interact. energy: 0.753 local terms energy: -222.949095 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -727.760930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.760930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.307252 (E_RNA) where: Base-Base interactions energy: -503.224 where: short stacking energy: -216.480 Base-Backbone interact. energy: -0.916 local terms energy: -229.166687 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: 5.546 (S_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: -724.744176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.744176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.049595 (E_RNA) where: Base-Base interactions energy: -513.846 where: short stacking energy: -210.121 Base-Backbone interact. energy: -1.631 local terms energy: -209.572927 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -693.631145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.631145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.431810 (E_RNA) where: Base-Base interactions energy: -484.766 where: short stacking energy: -204.577 Base-Backbone interact. energy: 0.380 local terms energy: -210.045804 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -57.340 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. 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: -679.629041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.629041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.024201 (E_RNA) where: Base-Base interactions energy: -482.114 where: short stacking energy: -205.624 Base-Backbone interact. energy: -0.902 local terms energy: -197.008894 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -580.425403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.425403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.777663 (E_RNA) where: Base-Base interactions energy: -412.590 where: short stacking energy: -179.501 Base-Backbone interact. energy: -1.301 local terms energy: -169.887156 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -862.033349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.033349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.282740 (E_RNA) where: Base-Base interactions energy: -607.855 where: short stacking energy: -253.065 Base-Backbone interact. energy: -1.865 local terms energy: -252.562857 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -65.348 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -844.307599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.307599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.143038 (E_RNA) where: Base-Base interactions energy: -583.689 where: short stacking energy: -250.616 Base-Backbone interact. energy: -3.129 local terms energy: -258.324937 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -70.793 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -820.883673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.883673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.074821 (E_RNA) where: Base-Base interactions energy: -578.320 where: short stacking energy: -225.304 Base-Backbone interact. energy: 1.307 local terms energy: -244.061298 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -776.186872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.186872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.930379 (E_RNA) where: Base-Base interactions energy: -561.978 where: short stacking energy: -216.399 Base-Backbone interact. energy: 4.719 local terms energy: -219.671144 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -56.251 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -760.704513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.704513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.531918 (E_RNA) where: Base-Base interactions energy: -524.671 where: short stacking energy: -218.290 Base-Backbone interact. energy: 2.339 local terms energy: -239.199834 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -752.069519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.069519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.176584 (E_RNA) where: Base-Base interactions energy: -522.277 where: short stacking energy: -226.572 Base-Backbone interact. energy: 0.057 local terms energy: -237.956870 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -61.666 Dist. restrs. and SS energy: 8.107 (S_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: 48 Temperature: 1.200000 Total energy: -713.845591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.845591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.941910 (E_RNA) where: Base-Base interactions energy: -503.993 where: short stacking energy: -201.725 Base-Backbone interact. energy: -0.508 local terms energy: -210.441003 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 1.096 (S_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: 48 Temperature: 1.250000 Total energy: -686.083139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.083139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.815811 (E_RNA) where: Base-Base interactions energy: -481.098 where: short stacking energy: -204.447 Base-Backbone interact. energy: -1.115 local terms energy: -205.602753 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -578.595166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.595166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985225 (E_RNA) where: Base-Base interactions energy: -388.948 where: short stacking energy: -177.192 Base-Backbone interact. energy: -0.781 local terms energy: -196.256263 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -628.795885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.795885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.982744 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -169.974 Base-Backbone interact. energy: 3.775 local terms energy: -196.118038 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -864.082711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.082711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.381925 (E_RNA) where: Base-Base interactions energy: -603.115 where: short stacking energy: -251.801 Base-Backbone interact. energy: 0.101 local terms energy: -261.368083 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -70.240 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -855.238533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.238533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.533632 (E_RNA) where: Base-Base interactions energy: -584.043 where: short stacking energy: -249.255 Base-Backbone interact. energy: -0.738 local terms energy: -270.753107 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -78.247 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. 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: -823.478466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.478466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.598025 (E_RNA) where: Base-Base interactions energy: -576.933 where: short stacking energy: -238.042 Base-Backbone interact. energy: -1.627 local terms energy: -246.037819 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -62.960 Dist. restrs. and SS energy: 1.120 (S_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: 49 Temperature: 1.050000 Total energy: -773.191941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.191941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.265818 (E_RNA) where: Base-Base interactions energy: -534.719 where: short stacking energy: -226.804 Base-Backbone interact. energy: 0.479 local terms energy: -240.026312 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: 1.074 (S_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: 49 Temperature: 1.100000 Total energy: -784.137333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.137333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.690758 (E_RNA) where: Base-Base interactions energy: -533.328 where: short stacking energy: -212.821 Base-Backbone interact. energy: -1.103 local terms energy: -250.259712 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -62.485 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -735.330824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.330824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.160362 (E_RNA) where: Base-Base interactions energy: -521.517 where: short stacking energy: -195.738 Base-Backbone interact. energy: -1.413 local terms energy: -218.230299 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 5.830 (S_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: 49 Temperature: 1.200000 Total energy: -708.761719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.761719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.250677 (E_RNA) where: Base-Base interactions energy: -503.352 where: short stacking energy: -206.821 Base-Backbone interact. energy: -1.197 local terms energy: -204.702499 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.489 (S_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: 49 Temperature: 1.250000 Total energy: -697.599438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.599438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.290993 (E_RNA) where: Base-Base interactions energy: -488.144 where: short stacking energy: -210.329 Base-Backbone interact. energy: -0.880 local terms energy: -209.267283 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -645.112416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.112416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.683416 (E_RNA) where: Base-Base interactions energy: -470.730 where: short stacking energy: -174.090 Base-Backbone interact. energy: -0.209 local terms energy: -174.744400 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -637.389177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.389177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.297680 (E_RNA) where: Base-Base interactions energy: -459.104 where: short stacking energy: -196.133 Base-Backbone interact. energy: -1.745 local terms energy: -177.448892 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.909 (S_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: 50 Temperature: 0.900000 Total energy: -856.653283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.653283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.147564 (E_RNA) where: Base-Base interactions energy: -599.532 where: short stacking energy: -254.238 Base-Backbone interact. energy: -1.503 local terms energy: -256.113005 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -71.803 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -833.540239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.540239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.066003 (E_RNA) where: Base-Base interactions energy: -582.159 where: short stacking energy: -241.507 Base-Backbone interact. energy: -0.933 local terms energy: -250.973220 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. 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: -831.695392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.695392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.060188 (E_RNA) where: Base-Base interactions energy: -592.371 where: short stacking energy: -238.162 Base-Backbone interact. energy: -0.639 local terms energy: -239.050260 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: 0.365 (S_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: 50 Temperature: 1.050000 Total energy: -829.184725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.184725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.357906 (E_RNA) where: Base-Base interactions energy: -589.257 where: short stacking energy: -245.341 Base-Backbone interact. energy: -1.934 local terms energy: -238.167451 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: 0.173 (S_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: 50 Temperature: 1.100000 Total energy: -801.657879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.657879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.158082 (E_RNA) where: Base-Base interactions energy: -559.108 where: short stacking energy: -234.614 Base-Backbone interact. energy: 1.470 local terms energy: -244.520840 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -68.102 Dist. restrs. and SS energy: 0.500 (S_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: -708.575661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.575661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.319681 (E_RNA) where: Base-Base interactions energy: -502.425 where: short stacking energy: -208.067 Base-Backbone interact. energy: -1.088 local terms energy: -210.806240 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -60.127 Dist. restrs. and SS energy: 5.744 (S_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: 50 Temperature: 1.200000 Total energy: -708.116054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.116054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.141075 (E_RNA) where: Base-Base interactions energy: -505.326 where: short stacking energy: -188.856 Base-Backbone interact. energy: -1.039 local terms energy: -202.776154 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 1.025 (S_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: -689.490254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.490254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.517919 (E_RNA) where: Base-Base interactions energy: -482.239 where: short stacking energy: -207.589 Base-Backbone interact. energy: -0.650 local terms energy: -207.628712 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -647.225235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.225235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.091804 (E_RNA) where: Base-Base interactions energy: -455.349 where: short stacking energy: -187.882 Base-Backbone interact. energy: -1.070 local terms energy: -191.673479 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -601.238822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.238822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.514592 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -157.992 Base-Backbone interact. energy: 3.005 local terms energy: -188.622052 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 1.276 (S_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: 51 Temperature: 0.900000 Total energy: -874.688196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.688196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.002042 (E_RNA) where: Base-Base interactions energy: -605.870 where: short stacking energy: -247.363 Base-Backbone interact. energy: -0.977 local terms energy: -268.155088 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -73.682 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -842.679245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.679245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.770957 (E_RNA) where: Base-Base interactions energy: -600.601 where: short stacking energy: -242.181 Base-Backbone interact. energy: -2.395 local terms energy: -239.774407 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. 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: -830.725331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.725331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.930143 (E_RNA) where: Base-Base interactions energy: -579.966 where: short stacking energy: -248.816 Base-Backbone interact. energy: -0.133 local terms energy: -250.830664 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -67.420 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -822.224941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.224941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.684072 (E_RNA) where: Base-Base interactions energy: -570.026 where: short stacking energy: -246.835 Base-Backbone interact. energy: -2.845 local terms energy: -249.813050 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -760.870277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.870277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.314665 (E_RNA) where: Base-Base interactions energy: -511.620 where: short stacking energy: -210.374 Base-Backbone interact. energy: 1.795 local terms energy: -251.489534 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -64.370 Dist. restrs. and SS energy: 0.444 (S_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: -756.821074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.821074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.022231 (E_RNA) where: Base-Base interactions energy: -535.190 where: short stacking energy: -215.152 Base-Backbone interact. energy: -1.128 local terms energy: -225.704129 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: 5.201 (S_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: 51 Temperature: 1.200000 Total energy: -719.117379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.117379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.535658 (E_RNA) where: Base-Base interactions energy: -510.658 where: short stacking energy: -213.418 Base-Backbone interact. energy: 1.661 local terms energy: -210.538995 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 0.418 (S_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: -724.997538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.997538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.687441 (E_RNA) where: Base-Base interactions energy: -492.355 where: short stacking energy: -193.019 Base-Backbone interact. energy: -1.978 local terms energy: -231.353658 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -56.784 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -686.756674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.756674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.860639 (E_RNA) where: Base-Base interactions energy: -478.274 where: short stacking energy: -188.700 Base-Backbone interact. energy: -0.605 local terms energy: -208.981680 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -52.781 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -602.373717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.373717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.500348 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -167.094 Base-Backbone interact. energy: -1.804 local terms energy: -191.974954 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 3.127 (S_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: 52 Temperature: 0.900000 Total energy: -861.770124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.770124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.069099 (E_RNA) where: Base-Base interactions energy: -596.941 where: short stacking energy: -242.137 Base-Backbone interact. energy: -1.301 local terms energy: -263.827684 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -65.714 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -846.351659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.351659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.593444 (E_RNA) where: Base-Base interactions energy: -602.211 where: short stacking energy: -238.983 Base-Backbone interact. energy: -0.542 local terms energy: -243.840780 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -69.659 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -807.125373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.125373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.243728 (E_RNA) where: Base-Base interactions energy: -556.314 where: short stacking energy: -242.863 Base-Backbone interact. energy: -1.006 local terms energy: -250.924288 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -63.345 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -814.760870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.760870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.997717 (E_RNA) where: Base-Base interactions energy: -574.177 where: short stacking energy: -237.440 Base-Backbone interact. energy: -1.942 local terms energy: -238.879496 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -62.383 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -775.928303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.928303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.428628 (E_RNA) where: Base-Base interactions energy: -544.909 where: short stacking energy: -221.017 Base-Backbone interact. energy: 0.103 local terms energy: -231.622948 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: 0.500 (S_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: -743.017547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.017547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.232962 (E_RNA) where: Base-Base interactions energy: -526.656 where: short stacking energy: -217.452 Base-Backbone interact. energy: -0.439 local terms energy: -223.138180 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -66.120 Dist. restrs. and SS energy: 7.215 (S_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: -760.867032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.867032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.690703 (E_RNA) where: Base-Base interactions energy: -543.297 where: short stacking energy: -226.551 Base-Backbone interact. energy: 0.952 local terms energy: -219.345493 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -60.786 Dist. restrs. and SS energy: 0.824 (S_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: 52 Temperature: 1.250000 Total energy: -695.045035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.045035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.303928 (E_RNA) where: Base-Base interactions energy: -478.152 where: short stacking energy: -196.661 Base-Backbone interact. energy: 1.513 local terms energy: -218.664302 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -685.816814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.816814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.351610 (E_RNA) where: Base-Base interactions energy: -482.276 where: short stacking energy: -189.456 Base-Backbone interact. energy: -0.446 local terms energy: -203.629107 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.535 (S_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: 52 Temperature: 1.350000 Total energy: -546.658684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.658684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.962932 (E_RNA) where: Base-Base interactions energy: -367.590 where: short stacking energy: -152.389 Base-Backbone interact. energy: -3.175 local terms energy: -180.197830 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: 4.304 (S_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: 53 Temperature: 0.900000 Total energy: -854.261449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.261449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.549092 (E_RNA) where: Base-Base interactions energy: -595.631 where: short stacking energy: -248.466 Base-Backbone interact. energy: -1.831 local terms energy: -257.086911 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -68.875 Dist. restrs. and SS energy: 0.288 (S_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: 53 Temperature: 0.950000 Total energy: -837.177815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.177815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.801349 (E_RNA) where: Base-Base interactions energy: -580.160 where: short stacking energy: -232.564 Base-Backbone interact. energy: 1.270 local terms energy: -258.910892 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -70.985 Dist. restrs. and SS energy: 0.624 (S_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: 53 Temperature: 1.000000 Total energy: -829.165711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.165711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.654654 (E_RNA) where: Base-Base interactions energy: -581.927 where: short stacking energy: -232.306 Base-Backbone interact. energy: -0.393 local terms energy: -247.334330 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -68.528 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -792.089932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.089932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.298583 (E_RNA) where: Base-Base interactions energy: -551.807 where: short stacking energy: -226.757 Base-Backbone interact. energy: 0.685 local terms energy: -241.176115 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -65.636 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -791.051105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.051105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.505390 (E_RNA) where: Base-Base interactions energy: -547.685 where: short stacking energy: -233.957 Base-Backbone interact. energy: -1.675 local terms energy: -243.145525 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -63.644 Dist. restrs. and SS energy: 1.454 (S_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: -742.508612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.508612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.059896 (E_RNA) where: Base-Base interactions energy: -531.342 where: short stacking energy: -217.765 Base-Backbone interact. energy: -0.854 local terms energy: -216.864110 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: 6.551 (S_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: -707.988922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.988922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.611394 (E_RNA) where: Base-Base interactions energy: -492.619 where: short stacking energy: -200.695 Base-Backbone interact. energy: -0.662 local terms energy: -215.329724 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -714.299602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.299602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.928232 (E_RNA) where: Base-Base interactions energy: -496.893 where: short stacking energy: -203.972 Base-Backbone interact. energy: -0.043 local terms energy: -217.992402 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -56.601 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -674.807549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.807549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.209972 (E_RNA) where: Base-Base interactions energy: -453.487 where: short stacking energy: -177.942 Base-Backbone interact. energy: -0.825 local terms energy: -220.898530 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.402 (S_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: 53 Temperature: 1.350000 Total energy: -595.674767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.674767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169857 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.935 local terms energy: -177.424959 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 1.495 (S_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: 54 Temperature: 0.900000 Total energy: -873.338663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.338663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.003819 (E_RNA) where: Base-Base interactions energy: -612.119 where: short stacking energy: -263.883 Base-Backbone interact. energy: -0.450 local terms energy: -261.435236 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -839.652719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.652719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.354821 (E_RNA) where: Base-Base interactions energy: -590.025 where: short stacking energy: -239.637 Base-Backbone interact. energy: 0.264 local terms energy: -250.593836 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: 0.702 (S_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: 54 Temperature: 1.000000 Total energy: -818.583353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.583353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.240964 (E_RNA) where: Base-Base interactions energy: -565.447 where: short stacking energy: -234.879 Base-Backbone interact. energy: -0.239 local terms energy: -253.555147 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -62.946 Dist. restrs. and SS energy: 0.658 (S_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: -786.578070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.578070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.702878 (E_RNA) where: Base-Base interactions energy: -537.080 where: short stacking energy: -215.801 Base-Backbone interact. energy: -0.674 local terms energy: -248.948156 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -59.760 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -777.054775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.054775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.615253 (E_RNA) where: Base-Base interactions energy: -547.099 where: short stacking energy: -227.633 Base-Backbone interact. energy: -0.447 local terms energy: -235.069239 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -66.032 Dist. restrs. and SS energy: 5.560 (S_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: 54 Temperature: 1.150000 Total energy: -757.753240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.753240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.575250 (E_RNA) where: Base-Base interactions energy: -528.921 where: short stacking energy: -208.495 Base-Backbone interact. energy: -0.775 local terms energy: -228.879266 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -713.125407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.125407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.555718 (E_RNA) where: Base-Base interactions energy: -516.028 where: short stacking energy: -209.372 Base-Backbone interact. energy: -0.307 local terms energy: -197.220862 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -55.337 Dist. restrs. and SS energy: 0.430 (S_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: -669.437259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.437259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.405968 (E_RNA) where: Base-Base interactions energy: -462.631 where: short stacking energy: -187.975 Base-Backbone interact. energy: -0.664 local terms energy: -207.110585 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -674.582872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.582872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.550470 (E_RNA) where: Base-Base interactions energy: -475.883 where: short stacking energy: -198.582 Base-Backbone interact. energy: -0.012 local terms energy: -199.655158 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.968 (S_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: 54 Temperature: 1.350000 Total energy: -633.623060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.623060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.744983 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -177.772 Base-Backbone interact. energy: 1.185 local terms energy: -206.910357 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 2.122 (S_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: 55 Temperature: 0.900000 Total energy: -857.314706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.314706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.374490 (E_RNA) where: Base-Base interactions energy: -593.678 where: short stacking energy: -250.988 Base-Backbone interact. energy: -1.514 local terms energy: -263.181982 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -831.803520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.803520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.085687 (E_RNA) where: Base-Base interactions energy: -586.316 where: short stacking energy: -249.690 Base-Backbone interact. energy: -2.691 local terms energy: -243.079265 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -840.907421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.907421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.384659 (E_RNA) where: Base-Base interactions energy: -585.871 where: short stacking energy: -238.348 Base-Backbone interact. energy: -1.773 local terms energy: -253.740215 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -69.810 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -801.319259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.319259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.072705 (E_RNA) where: Base-Base interactions energy: -563.967 where: short stacking energy: -237.965 Base-Backbone interact. energy: -1.452 local terms energy: -241.653346 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -757.341052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.341052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.871769 (E_RNA) where: Base-Base interactions energy: -525.832 where: short stacking energy: -215.508 Base-Backbone interact. energy: 0.096 local terms energy: -232.135276 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -55.611 Dist. restrs. and SS energy: 0.531 (S_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: 55 Temperature: 1.150000 Total energy: -757.695476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.695476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.093988 (E_RNA) where: Base-Base interactions energy: -539.660 where: short stacking energy: -231.642 Base-Backbone interact. energy: -0.967 local terms energy: -217.467472 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -719.047280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.047280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.475587 (E_RNA) where: Base-Base interactions energy: -494.195 where: short stacking energy: -199.133 Base-Backbone interact. energy: -0.439 local terms energy: -224.842115 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -677.224421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.224421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.569592 (E_RNA) where: Base-Base interactions energy: -467.920 where: short stacking energy: -186.133 Base-Backbone interact. energy: -0.394 local terms energy: -209.254886 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -654.889110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.889110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.619999 (E_RNA) where: Base-Base interactions energy: -446.245 where: short stacking energy: -185.762 Base-Backbone interact. energy: -0.201 local terms energy: -209.174234 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.731 (S_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: 55 Temperature: 1.350000 Total energy: -609.005225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.005225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.160621 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -181.798 Base-Backbone interact. energy: 0.139 local terms energy: -179.952380 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 2.155 (S_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: 56 Temperature: 0.900000 Total energy: -852.439327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.439327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.525959 (E_RNA) where: Base-Base interactions energy: -609.602 where: short stacking energy: -264.790 Base-Backbone interact. energy: -0.962 local terms energy: -241.962746 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -70.607 Dist. restrs. and SS energy: 0.087 (S_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: 56 Temperature: 0.950000 Total energy: -854.750061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.750061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.307350 (E_RNA) where: Base-Base interactions energy: -596.683 where: short stacking energy: -262.130 Base-Backbone interact. energy: -0.860 local terms energy: -257.764612 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -76.880 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -823.415018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.415018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.288611 (E_RNA) where: Base-Base interactions energy: -586.218 where: short stacking energy: -250.889 Base-Backbone interact. energy: -0.615 local terms energy: -237.455841 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -811.863942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.863942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.313950 (E_RNA) where: Base-Base interactions energy: -579.278 where: short stacking energy: -241.440 Base-Backbone interact. energy: -1.736 local terms energy: -237.300180 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -70.835 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -726.624939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.624939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.049695 (E_RNA) where: Base-Base interactions energy: -506.980 where: short stacking energy: -217.314 Base-Backbone interact. energy: -1.081 local terms energy: -218.988106 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -59.323 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -757.504465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.504465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.239023 (E_RNA) where: Base-Base interactions energy: -551.459 where: short stacking energy: -219.388 Base-Backbone interact. energy: -1.175 local terms energy: -206.605156 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -720.430783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.430783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.032554 (E_RNA) where: Base-Base interactions energy: -514.862 where: short stacking energy: -206.976 Base-Backbone interact. energy: -0.361 local terms energy: -205.808902 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: 0.602 (S_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: 56 Temperature: 1.250000 Total energy: -656.237083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.237083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.802393 (E_RNA) where: Base-Base interactions energy: -467.124 where: short stacking energy: -185.264 Base-Backbone interact. energy: -0.749 local terms energy: -188.930184 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -673.149512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.149512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.524883 (E_RNA) where: Base-Base interactions energy: -472.569 where: short stacking energy: -199.999 Base-Backbone interact. energy: -0.480 local terms energy: -200.475960 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -641.334317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.334317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.061117 (E_RNA) where: Base-Base interactions energy: -447.928 where: short stacking energy: -174.417 Base-Backbone interact. energy: 1.480 local terms energy: -195.612955 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.727 (S_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: 57 Temperature: 0.900000 Total energy: -856.626021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.626021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.796504 (E_RNA) where: Base-Base interactions energy: -598.994 where: short stacking energy: -254.256 Base-Backbone interact. energy: 0.706 local terms energy: -258.508639 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -67.933 Dist. restrs. and SS energy: 0.170 (S_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: -837.343482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.343482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.870237 (E_RNA) where: Base-Base interactions energy: -576.845 where: short stacking energy: -251.568 Base-Backbone interact. energy: -0.321 local terms energy: -260.704688 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -70.115 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -832.067989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.067989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.313630 (E_RNA) where: Base-Base interactions energy: -568.422 where: short stacking energy: -241.092 Base-Backbone interact. energy: -1.672 local terms energy: -262.218743 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -71.835 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -804.341533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.341533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.682678 (E_RNA) where: Base-Base interactions energy: -572.641 where: short stacking energy: -225.536 Base-Backbone interact. energy: -0.893 local terms energy: -236.148784 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -66.443 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -746.012034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.012034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.591545 (E_RNA) where: Base-Base interactions energy: -515.514 where: short stacking energy: -208.317 Base-Backbone interact. energy: -1.121 local terms energy: -229.956417 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -756.992016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.992016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.521779 (E_RNA) where: Base-Base interactions energy: -541.264 where: short stacking energy: -208.829 Base-Backbone interact. energy: 1.619 local terms energy: -217.876941 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -57.148 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -755.636541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.636541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.864838 (E_RNA) where: Base-Base interactions energy: -528.167 where: short stacking energy: -232.356 Base-Backbone interact. energy: -1.965 local terms energy: -225.732942 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -58.371 Dist. restrs. and SS energy: 0.228 (S_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: -674.828204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.828204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.400344 (E_RNA) where: Base-Base interactions energy: -470.459 where: short stacking energy: -184.674 Base-Backbone interact. energy: -0.977 local terms energy: -203.964228 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -666.421997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.421997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.028559 (E_RNA) where: Base-Base interactions energy: -458.719 where: short stacking energy: -204.872 Base-Backbone interact. energy: -1.325 local terms energy: -206.984712 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -612.473805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.473805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.469509 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -174.228 Base-Backbone interact. energy: 0.642 local terms energy: -178.621246 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.996 (S_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: 58 Temperature: 0.900000 Total energy: -861.873149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.873149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.249844 (E_RNA) where: Base-Base interactions energy: -602.951 where: short stacking energy: -249.094 Base-Backbone interact. energy: -1.241 local terms energy: -258.058085 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 0.377 (S_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: 58 Temperature: 0.950000 Total energy: -832.906581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.906581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.023536 (E_RNA) where: Base-Base interactions energy: -570.023 where: short stacking energy: -242.444 Base-Backbone interact. energy: -0.733 local terms energy: -262.267399 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -74.455 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -811.343725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.343725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.265839 (E_RNA) where: Base-Base interactions energy: -559.671 where: short stacking energy: -228.923 Base-Backbone interact. energy: -1.681 local terms energy: -255.914237 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -69.539 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -801.150141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.150141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.364799 (E_RNA) where: Base-Base interactions energy: -555.561 where: short stacking energy: -239.388 Base-Backbone interact. energy: -2.864 local terms energy: -242.940290 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -66.625 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -768.632218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.632218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.735628 (E_RNA) where: Base-Base interactions energy: -544.089 where: short stacking energy: -234.545 Base-Backbone interact. energy: -0.831 local terms energy: -224.816016 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -727.817492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.817492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.887321 (E_RNA) where: Base-Base interactions energy: -506.197 where: short stacking energy: -199.029 Base-Backbone interact. energy: -0.074 local terms energy: -222.616490 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -709.480241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.480241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.560413 (E_RNA) where: Base-Base interactions energy: -492.523 where: short stacking energy: -191.188 Base-Backbone interact. energy: 1.011 local terms energy: -219.048259 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 1.080 (S_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: -706.307173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.307173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.234912 (E_RNA) where: Base-Base interactions energy: -476.989 where: short stacking energy: -211.958 Base-Backbone interact. energy: -0.321 local terms energy: -229.924892 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -58.014 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -659.516737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.516737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.998615 (E_RNA) where: Base-Base interactions energy: -474.166 where: short stacking energy: -189.490 Base-Backbone interact. energy: -0.604 local terms energy: -185.228505 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -577.545195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920350 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -170.127 Base-Backbone interact. energy: 0.911 local terms energy: -170.387427 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 1.375 (S_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: 59 Temperature: 0.900000 Total energy: -863.688869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.688869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.264221 (E_RNA) where: Base-Base interactions energy: -608.403 where: short stacking energy: -258.198 Base-Backbone interact. energy: -0.664 local terms energy: -255.197445 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -69.208 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -836.718494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.718494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.595059 (E_RNA) where: Base-Base interactions energy: -590.580 where: short stacking energy: -241.549 Base-Backbone interact. energy: -0.967 local terms energy: -250.047969 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -73.758 Dist. restrs. and SS energy: 4.877 (S_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: 59 Temperature: 1.000000 Total energy: -813.754153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.754153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.102697 (E_RNA) where: Base-Base interactions energy: -575.631 where: short stacking energy: -242.928 Base-Backbone interact. energy: -1.194 local terms energy: -237.277872 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -74.417 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -820.293382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.293382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.066583 (E_RNA) where: Base-Base interactions energy: -566.445 where: short stacking energy: -240.394 Base-Backbone interact. energy: -1.145 local terms energy: -253.476070 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -773.057557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.057557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.596559 (E_RNA) where: Base-Base interactions energy: -535.861 where: short stacking energy: -211.291 Base-Backbone interact. energy: -2.294 local terms energy: -235.442036 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -783.342910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.342910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.991475 (E_RNA) where: Base-Base interactions energy: -563.746 where: short stacking energy: -232.037 Base-Backbone interact. energy: -0.697 local terms energy: -219.548891 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -59.344 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -687.705520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.705520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.387351 (E_RNA) where: Base-Base interactions energy: -494.380 where: short stacking energy: -194.140 Base-Backbone interact. energy: -1.205 local terms energy: -192.802712 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.682 (S_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: -693.487940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.487940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.133560 (E_RNA) where: Base-Base interactions energy: -474.596 where: short stacking energy: -194.100 Base-Backbone interact. energy: -3.037 local terms energy: -216.501062 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -54.223 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -679.360656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.360656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.054430 (E_RNA) where: Base-Base interactions energy: -452.547 where: short stacking energy: -183.888 Base-Backbone interact. energy: -1.548 local terms energy: -225.958736 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -599.393380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.393380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.408202 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.650 local terms energy: -174.297799 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 1.015 (S_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: 60 Temperature: 0.900000 Total energy: -865.908839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.908839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.499034 (E_RNA) where: Base-Base interactions energy: -599.176 where: short stacking energy: -263.621 Base-Backbone interact. energy: 2.114 local terms energy: -269.437483 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -839.253116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.253116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.180602 (E_RNA) where: Base-Base interactions energy: -596.899 where: short stacking energy: -248.009 Base-Backbone interact. energy: 2.004 local terms energy: -250.285000 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -72.878 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -835.267820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.267820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.455658 (E_RNA) where: Base-Base interactions energy: -589.084 where: short stacking energy: -241.597 Base-Backbone interact. energy: 1.695 local terms energy: -248.066548 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: 0.188 (S_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: 60 Temperature: 1.050000 Total energy: -808.730868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.730868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.797967 (E_RNA) where: Base-Base interactions energy: -554.829 where: short stacking energy: -232.148 Base-Backbone interact. energy: -0.784 local terms energy: -253.184735 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -69.879 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -762.672104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.672104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.578706 (E_RNA) where: Base-Base interactions energy: -512.513 where: short stacking energy: -231.954 Base-Backbone interact. energy: -0.781 local terms energy: -250.285145 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -762.988499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.988499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.823576 (E_RNA) where: Base-Base interactions energy: -534.064 where: short stacking energy: -229.098 Base-Backbone interact. energy: -1.400 local terms energy: -228.359230 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -689.846307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.846307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.341965 (E_RNA) where: Base-Base interactions energy: -474.474 where: short stacking energy: -199.642 Base-Backbone interact. energy: 0.973 local terms energy: -216.841844 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.496 (S_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: -668.688065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.688065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.631486 (E_RNA) where: Base-Base interactions energy: -455.632 where: short stacking energy: -199.899 Base-Backbone interact. energy: -0.565 local terms energy: -214.434680 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -678.994479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.994479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.377292 (E_RNA) where: Base-Base interactions energy: -465.203 where: short stacking energy: -191.667 Base-Backbone interact. energy: -0.282 local terms energy: -213.892330 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -655.285297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.285297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.313430 (E_RNA) where: Base-Base interactions energy: -460.520 where: short stacking energy: -176.981 Base-Backbone interact. energy: 3.469 local terms energy: -199.261536 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 1.028 (S_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: 61 Temperature: 0.900000 Total energy: -853.635229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.635229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.247893 (E_RNA) where: Base-Base interactions energy: -594.831 where: short stacking energy: -258.822 Base-Backbone interact. energy: -0.536 local terms energy: -258.880990 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -838.791163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.791163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.203731 (E_RNA) where: Base-Base interactions energy: -583.835 where: short stacking energy: -238.006 Base-Backbone interact. energy: -0.925 local terms energy: -259.443583 where: bonds (distance) C4'-P energy: -60.405 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -818.492174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.492174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.809242 (E_RNA) where: Base-Base interactions energy: -569.620 where: short stacking energy: -254.226 Base-Backbone interact. energy: -1.513 local terms energy: -247.675645 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -73.721 Dist. restrs. and SS energy: 0.317 (S_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: 61 Temperature: 1.050000 Total energy: -811.331994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.331994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.844183 (E_RNA) where: Base-Base interactions energy: -575.271 where: short stacking energy: -239.322 Base-Backbone interact. energy: -0.947 local terms energy: -235.626706 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -66.061 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -778.630902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.630902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.465691 (E_RNA) where: Base-Base interactions energy: -536.220 where: short stacking energy: -233.697 Base-Backbone interact. energy: -1.805 local terms energy: -241.440391 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -727.155012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.155012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.605402 (E_RNA) where: Base-Base interactions energy: -514.955 where: short stacking energy: -211.152 Base-Backbone interact. energy: 0.411 local terms energy: -213.061680 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -714.021542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.021542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.512648 (E_RNA) where: Base-Base interactions energy: -493.794 where: short stacking energy: -205.748 Base-Backbone interact. energy: -0.524 local terms energy: -220.194594 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -54.413 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -677.766301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.766301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.284576 (E_RNA) where: Base-Base interactions energy: -466.306 where: short stacking energy: -195.854 Base-Backbone interact. energy: -0.486 local terms energy: -211.491749 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. 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: -658.955668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.955668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.825995 (E_RNA) where: Base-Base interactions energy: -450.633 where: short stacking energy: -188.676 Base-Backbone interact. energy: -1.423 local terms energy: -208.770196 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -644.888244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.888244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.337097 (E_RNA) where: Base-Base interactions energy: -460.548 where: short stacking energy: -185.181 Base-Backbone interact. energy: 1.334 local terms energy: -186.122303 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.449 (S_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: 62 Temperature: 0.900000 Total energy: -851.907352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.907352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.101248 (E_RNA) where: Base-Base interactions energy: -595.890 where: short stacking energy: -248.461 Base-Backbone interact. energy: -0.454 local terms energy: -255.757027 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -68.852 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -826.511338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.511338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.431276 (E_RNA) where: Base-Base interactions energy: -577.125 where: short stacking energy: -244.718 Base-Backbone interact. energy: -1.315 local terms energy: -253.991113 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: 5.920 (S_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: 62 Temperature: 1.000000 Total energy: -816.922268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.922268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.619112 (E_RNA) where: Base-Base interactions energy: -574.624 where: short stacking energy: -240.227 Base-Backbone interact. energy: 0.504 local terms energy: -243.498709 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -65.997 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -792.948715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.948715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.247893 (E_RNA) where: Base-Base interactions energy: -545.161 where: short stacking energy: -236.063 Base-Backbone interact. energy: -0.113 local terms energy: -247.973808 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -760.943315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.943315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.895860 (E_RNA) where: Base-Base interactions energy: -539.600 where: short stacking energy: -232.271 Base-Backbone interact. energy: 0.882 local terms energy: -223.177778 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -56.808 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -753.839057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.839057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.100288 (E_RNA) where: Base-Base interactions energy: -530.645 where: short stacking energy: -206.254 Base-Backbone interact. energy: -1.031 local terms energy: -222.423996 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -56.305 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -698.726166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.726166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.109436 (E_RNA) where: Base-Base interactions energy: -480.903 where: short stacking energy: -195.507 Base-Backbone interact. energy: -1.172 local terms energy: -217.034947 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -707.129862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.129862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.959619 (E_RNA) where: Base-Base interactions energy: -497.353 where: short stacking energy: -199.020 Base-Backbone interact. energy: 0.129 local terms energy: -210.736225 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -678.081368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.081368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.114000 (E_RNA) where: Base-Base interactions energy: -478.798 where: short stacking energy: -189.588 Base-Backbone interact. energy: -0.712 local terms energy: -199.603586 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. 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: -607.742341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.742341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.465119 (E_RNA) where: Base-Base interactions energy: -417.714 where: short stacking energy: -159.234 Base-Backbone interact. energy: -1.083 local terms energy: -191.667703 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 2.723 (S_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: 63 Temperature: 0.900000 Total energy: -877.447521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.447521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.867547 (E_RNA) where: Base-Base interactions energy: -604.764 where: short stacking energy: -256.921 Base-Backbone interact. energy: 2.941 local terms energy: -276.045196 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -70.314 Dist. restrs. and SS energy: 0.420 (S_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: -842.491604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.491604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.924726 (E_RNA) where: Base-Base interactions energy: -585.788 where: short stacking energy: -240.722 Base-Backbone interact. energy: 2.205 local terms energy: -259.342645 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -72.990 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -832.167543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.167543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.472699 (E_RNA) where: Base-Base interactions energy: -591.647 where: short stacking energy: -252.863 Base-Backbone interact. energy: -1.146 local terms energy: -245.679358 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -73.141 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -786.696783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.696783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.721805 (E_RNA) where: Base-Base interactions energy: -559.612 where: short stacking energy: -235.166 Base-Backbone interact. energy: -0.602 local terms energy: -227.508259 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -68.869 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. 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: -784.876038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.876038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.412262 (E_RNA) where: Base-Base interactions energy: -549.234 where: short stacking energy: -216.611 Base-Backbone interact. energy: 3.852 local terms energy: -240.030152 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -66.458 Dist. restrs. and SS energy: 0.536 (S_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: 63 Temperature: 1.150000 Total energy: -732.523675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.523675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.372015 (E_RNA) where: Base-Base interactions energy: -508.505 where: short stacking energy: -215.343 Base-Backbone interact. energy: -1.758 local terms energy: -223.108234 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -678.390965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.390965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.835611 (E_RNA) where: Base-Base interactions energy: -485.611 where: short stacking energy: -186.162 Base-Backbone interact. energy: -0.336 local terms energy: -192.888703 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -671.861059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.861059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.447489 (E_RNA) where: Base-Base interactions energy: -465.407 where: short stacking energy: -182.870 Base-Backbone interact. energy: -0.807 local terms energy: -206.233275 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -663.623461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.623461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.286841 (E_RNA) where: Base-Base interactions energy: -443.611 where: short stacking energy: -190.122 Base-Backbone interact. energy: 1.339 local terms energy: -223.015303 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -60.468 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. 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: -650.081725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.081725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.586144 (E_RNA) where: Base-Base interactions energy: -457.351 where: short stacking energy: -187.835 Base-Backbone interact. energy: -0.648 local terms energy: -192.586624 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -856.747441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.747441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.702849 (E_RNA) where: Base-Base interactions energy: -588.858 where: short stacking energy: -264.862 Base-Backbone interact. energy: -1.583 local terms energy: -267.262114 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: 0.955 (S_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: -855.002751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.002751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.474545 (E_RNA) where: Base-Base interactions energy: -606.062 where: short stacking energy: -248.301 Base-Backbone interact. energy: -0.315 local terms energy: -249.097703 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -69.618 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -826.152675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.152675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.325670 (E_RNA) where: Base-Base interactions energy: -580.627 where: short stacking energy: -219.632 Base-Backbone interact. energy: -1.459 local terms energy: -249.240269 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -63.764 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -762.765633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.765633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.074492 (E_RNA) where: Base-Base interactions energy: -519.304 where: short stacking energy: -220.367 Base-Backbone interact. energy: -1.043 local terms energy: -242.727102 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -58.729 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -778.116022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.116022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.632365 (E_RNA) where: Base-Base interactions energy: -550.175 where: short stacking energy: -232.227 Base-Backbone interact. energy: -0.811 local terms energy: -227.645691 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -61.251 Dist. restrs. and SS energy: 0.516 (S_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: 64 Temperature: 1.150000 Total energy: -735.768191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.768191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.251741 (E_RNA) where: Base-Base interactions energy: -507.259 where: short stacking energy: -223.442 Base-Backbone interact. energy: -1.696 local terms energy: -228.296779 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -717.190305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.190305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.026702 (E_RNA) where: Base-Base interactions energy: -503.802 where: short stacking energy: -208.773 Base-Backbone interact. energy: -0.314 local terms energy: -213.910747 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: 0.836 (S_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: 64 Temperature: 1.250000 Total energy: -673.869195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.869195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.910975 (E_RNA) where: Base-Base interactions energy: -483.652 where: short stacking energy: -201.054 Base-Backbone interact. energy: 1.264 local terms energy: -192.523200 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -681.507856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.507856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.702818 (E_RNA) where: Base-Base interactions energy: -476.326 where: short stacking energy: -189.246 Base-Backbone interact. energy: -0.467 local terms energy: -205.908915 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -624.899933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.899933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.337585 (E_RNA) where: Base-Base interactions energy: -440.485 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.141 local terms energy: -184.711078 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -870.959319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.959319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.661516 (E_RNA) where: Base-Base interactions energy: -597.898 where: short stacking energy: -249.887 Base-Backbone interact. energy: -3.366 local terms energy: -270.397891 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -74.532 Dist. restrs. and SS energy: 0.702 (S_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: 65 Temperature: 0.950000 Total energy: -830.686206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.686206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.614723 (E_RNA) where: Base-Base interactions energy: -568.232 where: short stacking energy: -238.928 Base-Backbone interact. energy: -1.192 local terms energy: -262.190878 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -66.862 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -820.050671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.050671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.445923 (E_RNA) where: Base-Base interactions energy: -582.007 where: short stacking energy: -242.006 Base-Backbone interact. energy: 5.424 local terms energy: -248.862603 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -69.598 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -778.841977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.841977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.206190 (E_RNA) where: Base-Base interactions energy: -554.457 where: short stacking energy: -244.462 Base-Backbone interact. energy: -0.351 local terms energy: -224.398876 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -762.215985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.215985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.476213 (E_RNA) where: Base-Base interactions energy: -530.631 where: short stacking energy: -221.388 Base-Backbone interact. energy: -1.333 local terms energy: -231.511615 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -64.966 Dist. restrs. and SS energy: 1.260 (S_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: 65 Temperature: 1.150000 Total energy: -729.004469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.004469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.274291 (E_RNA) where: Base-Base interactions energy: -522.799 where: short stacking energy: -202.283 Base-Backbone interact. energy: 0.811 local terms energy: -207.286347 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 0.270 (S_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: 65 Temperature: 1.200000 Total energy: -700.625079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.625079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.895611 (E_RNA) where: Base-Base interactions energy: -489.118 where: short stacking energy: -201.532 Base-Backbone interact. energy: -0.920 local terms energy: -211.858147 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: 1.271 (S_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: 65 Temperature: 1.250000 Total energy: -674.285890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.285890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.439494 (E_RNA) where: Base-Base interactions energy: -472.311 where: short stacking energy: -195.044 Base-Backbone interact. energy: -1.045 local terms energy: -202.083630 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -646.410725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.410725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.028323 (E_RNA) where: Base-Base interactions energy: -455.639 where: short stacking energy: -196.914 Base-Backbone interact. energy: -0.356 local terms energy: -191.033223 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -636.048434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.048434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.947749 (E_RNA) where: Base-Base interactions energy: -442.659 where: short stacking energy: -182.253 Base-Backbone interact. energy: -0.142 local terms energy: -194.146306 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.899 (S_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: 66 Temperature: 0.900000 Total energy: -862.599066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.599066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.235186 (E_RNA) where: Base-Base interactions energy: -603.947 where: short stacking energy: -253.962 Base-Backbone interact. energy: -0.515 local terms energy: -258.773723 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -73.042 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -828.396393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.396393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.666815 (E_RNA) where: Base-Base interactions energy: -583.383 where: short stacking energy: -260.243 Base-Backbone interact. energy: -0.357 local terms energy: -244.927445 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -67.140 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -820.103985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.103985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.935112 (E_RNA) where: Base-Base interactions energy: -574.638 where: short stacking energy: -242.378 Base-Backbone interact. energy: -1.199 local terms energy: -249.098441 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -69.336 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -782.167470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.167470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.629084 (E_RNA) where: Base-Base interactions energy: -541.536 where: short stacking energy: -212.215 Base-Backbone interact. energy: -0.272 local terms energy: -240.820891 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: 0.462 (S_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: 66 Temperature: 1.100000 Total energy: -739.764348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.764348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.935797 (E_RNA) where: Base-Base interactions energy: -505.492 where: short stacking energy: -213.058 Base-Backbone interact. energy: -2.042 local terms energy: -232.401497 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -60.755 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -756.767504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.767504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.537977 (E_RNA) where: Base-Base interactions energy: -513.652 where: short stacking energy: -217.799 Base-Backbone interact. energy: 0.943 local terms energy: -244.829346 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -69.686 Dist. restrs. and SS energy: 0.770 (S_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: 66 Temperature: 1.200000 Total energy: -705.098213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.098213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.922798 (E_RNA) where: Base-Base interactions energy: -476.932 where: short stacking energy: -192.651 Base-Backbone interact. energy: -1.744 local terms energy: -227.246298 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -697.277880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.277880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.578251 (E_RNA) where: Base-Base interactions energy: -477.282 where: short stacking energy: -198.791 Base-Backbone interact. energy: -0.685 local terms energy: -219.611005 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -667.075833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.075833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.619243 (E_RNA) where: Base-Base interactions energy: -463.208 where: short stacking energy: -195.169 Base-Backbone interact. energy: -0.671 local terms energy: -203.739514 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.543 (S_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: 66 Temperature: 1.350000 Total energy: -633.195372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.195372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.331141 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -176.171 Base-Backbone interact. energy: 1.292 local terms energy: -197.984635 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 1.136 (S_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: 67 Temperature: 0.900000 Total energy: -850.915338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.915338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.559136 (E_RNA) where: Base-Base interactions energy: -598.534 where: short stacking energy: -259.850 Base-Backbone interact. energy: -0.355 local terms energy: -252.670357 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -67.483 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -832.900668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.900668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.125379 (E_RNA) where: Base-Base interactions energy: -580.027 where: short stacking energy: -253.257 Base-Backbone interact. energy: -1.581 local terms energy: -251.517886 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -69.276 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -817.830932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.830932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.408492 (E_RNA) where: Base-Base interactions energy: -589.497 where: short stacking energy: -239.005 Base-Backbone interact. energy: -1.448 local terms energy: -232.462896 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -67.031 Dist. restrs. and SS energy: 5.578 (S_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: 67 Temperature: 1.050000 Total energy: -807.113197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.113197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.606544 (E_RNA) where: Base-Base interactions energy: -582.649 where: short stacking energy: -222.794 Base-Backbone interact. energy: 0.434 local terms energy: -225.392184 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -763.983301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.983301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.649764 (E_RNA) where: Base-Base interactions energy: -540.009 where: short stacking energy: -203.216 Base-Backbone interact. energy: -1.052 local terms energy: -223.588714 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: 0.666 (S_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: 67 Temperature: 1.150000 Total energy: -718.805722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.805722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.676455 (E_RNA) where: Base-Base interactions energy: -486.022 where: short stacking energy: -208.843 Base-Backbone interact. energy: -0.858 local terms energy: -232.796107 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -57.801 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -721.083759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.083759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.454687 (E_RNA) where: Base-Base interactions energy: -508.457 where: short stacking energy: -203.577 Base-Backbone interact. energy: -0.763 local terms energy: -212.235156 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.371 (S_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: 67 Temperature: 1.250000 Total energy: -692.417688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.417688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.591020 (E_RNA) where: Base-Base interactions energy: -473.743 where: short stacking energy: -188.482 Base-Backbone interact. energy: 1.660 local terms energy: -221.507838 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -636.589188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.589188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.870246 (E_RNA) where: Base-Base interactions energy: -452.872 where: short stacking energy: -190.378 Base-Backbone interact. energy: 1.098 local terms energy: -186.096414 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 1.281 (S_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: 67 Temperature: 1.350000 Total energy: -666.902339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.902339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.982392 (E_RNA) where: Base-Base interactions energy: -461.340 where: short stacking energy: -196.306 Base-Backbone interact. energy: -1.233 local terms energy: -205.409226 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -859.307577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.307577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.827847 (E_RNA) where: Base-Base interactions energy: -606.499 where: short stacking energy: -256.586 Base-Backbone interact. energy: -3.051 local terms energy: -250.278484 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 0.520 (S_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: 68 Temperature: 0.950000 Total energy: -838.944788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.944788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.240099 (E_RNA) where: Base-Base interactions energy: -581.307 where: short stacking energy: -250.475 Base-Backbone interact. energy: -0.036 local terms energy: -257.897006 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -59.937 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -801.199000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.199000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.367506 (E_RNA) where: Base-Base interactions energy: -557.470 where: short stacking energy: -242.820 Base-Backbone interact. energy: -0.586 local terms energy: -243.311441 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: 0.169 (S_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: 68 Temperature: 1.050000 Total energy: -797.988865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.988865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.947773 (E_RNA) where: Base-Base interactions energy: -549.538 where: short stacking energy: -231.694 Base-Backbone interact. energy: -1.307 local terms energy: -254.102493 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -742.436976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.436976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.837961 (E_RNA) where: Base-Base interactions energy: -518.424 where: short stacking energy: -222.611 Base-Backbone interact. energy: -0.397 local terms energy: -224.017090 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -55.584 Dist. restrs. and SS energy: 0.401 (S_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: 68 Temperature: 1.150000 Total energy: -712.261429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.261429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.917707 (E_RNA) where: Base-Base interactions energy: -501.227 where: short stacking energy: -198.725 Base-Backbone interact. energy: 2.270 local terms energy: -213.959825 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -714.551289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.551289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.428612 (E_RNA) where: Base-Base interactions energy: -503.861 where: short stacking energy: -202.557 Base-Backbone interact. energy: -1.187 local terms energy: -210.381478 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -55.945 Dist. restrs. and SS energy: 0.877 (S_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: 68 Temperature: 1.250000 Total energy: -669.881007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.881007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.324907 (E_RNA) where: Base-Base interactions energy: -480.918 where: short stacking energy: -195.407 Base-Backbone interact. energy: 2.068 local terms energy: -191.474245 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: 0.444 (S_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: 68 Temperature: 1.300000 Total energy: -641.132225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.132225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.214828 (E_RNA) where: Base-Base interactions energy: -456.942 where: short stacking energy: -178.945 Base-Backbone interact. energy: 4.947 local terms energy: -190.219691 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -605.670566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.670566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.892851 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -165.984 Base-Backbone interact. energy: 1.913 local terms energy: -173.117166 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -871.535755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.535755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.153890 (E_RNA) where: Base-Base interactions energy: -612.334 where: short stacking energy: -256.148 Base-Backbone interact. energy: -1.561 local terms energy: -258.259635 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -68.694 Dist. restrs. and SS energy: 0.618 (S_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: 69 Temperature: 0.950000 Total energy: -832.380376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.380376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.926840 (E_RNA) where: Base-Base interactions energy: -575.711 where: short stacking energy: -233.360 Base-Backbone interact. energy: -0.866 local terms energy: -256.350358 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -61.359 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -807.103815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.103815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.510184 (E_RNA) where: Base-Base interactions energy: -557.743 where: short stacking energy: -223.192 Base-Backbone interact. energy: -2.056 local terms energy: -247.711396 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -69.210 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -764.417749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.417749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.291624 (E_RNA) where: Base-Base interactions energy: -529.135 where: short stacking energy: -214.762 Base-Backbone interact. energy: -1.532 local terms energy: -234.625024 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: 0.874 (S_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: -764.670915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.670915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.600399 (E_RNA) where: Base-Base interactions energy: -539.103 where: short stacking energy: -228.358 Base-Backbone interact. energy: -0.845 local terms energy: -231.652575 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -68.250 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -739.032096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.032096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.361801 (E_RNA) where: Base-Base interactions energy: -509.647 where: short stacking energy: -228.430 Base-Backbone interact. energy: -0.353 local terms energy: -229.362003 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -63.191 Dist. restrs. and SS energy: 0.330 (S_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: 69 Temperature: 1.200000 Total energy: -714.294795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.294795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.614945 (E_RNA) where: Base-Base interactions energy: -495.579 where: short stacking energy: -205.003 Base-Backbone interact. energy: -0.747 local terms energy: -218.289326 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 0.320 (S_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: 69 Temperature: 1.250000 Total energy: -661.272347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.272347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.063571 (E_RNA) where: Base-Base interactions energy: -467.326 where: short stacking energy: -196.516 Base-Backbone interact. energy: 0.268 local terms energy: -195.005917 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.791 (S_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: 69 Temperature: 1.300000 Total energy: -647.939422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.939422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.385460 (E_RNA) where: Base-Base interactions energy: -456.891 where: short stacking energy: -183.702 Base-Backbone interact. energy: -1.040 local terms energy: -190.454309 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -579.623398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.623398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.978024 (E_RNA) where: Base-Base interactions energy: -406.495 where: short stacking energy: -148.704 Base-Backbone interact. energy: -0.536 local terms energy: -176.947001 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 4.355 (S_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: 70 Temperature: 0.900000 Total energy: -844.766015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.766015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.126385 (E_RNA) where: Base-Base interactions energy: -578.195 where: short stacking energy: -254.837 Base-Backbone interact. energy: -2.715 local terms energy: -264.215752 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: 0.360 (S_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: 70 Temperature: 0.950000 Total energy: -839.219841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.219841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.404964 (E_RNA) where: Base-Base interactions energy: -574.899 where: short stacking energy: -231.340 Base-Backbone interact. energy: -2.808 local terms energy: -261.698677 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -67.340 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -821.752906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.752906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.865780 (E_RNA) where: Base-Base interactions energy: -573.030 where: short stacking energy: -232.631 Base-Backbone interact. energy: -0.774 local terms energy: -249.062354 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -792.024075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.024075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.920080 (E_RNA) where: Base-Base interactions energy: -555.187 where: short stacking energy: -243.650 Base-Backbone interact. energy: -1.802 local terms energy: -236.931302 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -769.533295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.533295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.403720 (E_RNA) where: Base-Base interactions energy: -537.414 where: short stacking energy: -238.810 Base-Backbone interact. energy: -1.332 local terms energy: -231.657562 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -64.261 Dist. restrs. and SS energy: 0.870 (S_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: 70 Temperature: 1.150000 Total energy: -737.863537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.863537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.840111 (E_RNA) where: Base-Base interactions energy: -518.418 where: short stacking energy: -198.074 Base-Backbone interact. energy: -2.523 local terms energy: -222.899536 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: 5.977 (S_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: 70 Temperature: 1.200000 Total energy: -712.423638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.423638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.867378 (E_RNA) where: Base-Base interactions energy: -499.573 where: short stacking energy: -214.686 Base-Backbone interact. energy: 0.078 local terms energy: -214.372364 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 1.444 (S_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: 70 Temperature: 1.250000 Total energy: -686.691094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.691094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.118306 (E_RNA) where: Base-Base interactions energy: -469.450 where: short stacking energy: -177.220 Base-Backbone interact. energy: -0.513 local terms energy: -217.155912 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -661.282441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.282441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.393136 (E_RNA) where: Base-Base interactions energy: -456.227 where: short stacking energy: -181.756 Base-Backbone interact. energy: 0.534 local terms energy: -206.700462 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -654.263213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.263213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.842895 (E_RNA) where: Base-Base interactions energy: -460.026 where: short stacking energy: -181.906 Base-Backbone interact. energy: 0.037 local terms energy: -194.853825 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.580 (S_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: 71 Temperature: 0.900000 Total energy: -865.504096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.504096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.684875 (E_RNA) where: Base-Base interactions energy: -597.955 where: short stacking energy: -256.636 Base-Backbone interact. energy: -1.211 local terms energy: -266.518633 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -72.730 Dist. restrs. and SS energy: 0.181 (S_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: -846.760716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.760716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.281208 (E_RNA) where: Base-Base interactions energy: -594.480 where: short stacking energy: -241.660 Base-Backbone interact. energy: -1.396 local terms energy: -251.404870 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -68.505 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -818.324180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.324180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.914912 (E_RNA) where: Base-Base interactions energy: -582.071 where: short stacking energy: -227.521 Base-Backbone interact. energy: -0.284 local terms energy: -236.559437 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -801.976857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.976857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.597508 (E_RNA) where: Base-Base interactions energy: -576.803 where: short stacking energy: -229.984 Base-Backbone interact. energy: -1.574 local terms energy: -224.220558 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -58.961 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -756.018414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.018414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.573808 (E_RNA) where: Base-Base interactions energy: -533.855 where: short stacking energy: -228.099 Base-Backbone interact. energy: 2.819 local terms energy: -225.537312 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: 0.555 (S_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: 71 Temperature: 1.150000 Total energy: -765.638200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.638200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.515585 (E_RNA) where: Base-Base interactions energy: -543.605 where: short stacking energy: -216.865 Base-Backbone interact. energy: 0.928 local terms energy: -228.838182 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: 5.877 (S_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: 71 Temperature: 1.200000 Total energy: -699.445585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.445585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.123374 (E_RNA) where: Base-Base interactions energy: -487.977 where: short stacking energy: -198.218 Base-Backbone interact. energy: -2.193 local terms energy: -209.953243 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -55.384 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -672.829564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.829564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.840972 (E_RNA) where: Base-Base interactions energy: -458.015 where: short stacking energy: -192.053 Base-Backbone interact. energy: -1.212 local terms energy: -214.614510 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -56.816 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -667.339865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.339865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.334112 (E_RNA) where: Base-Base interactions energy: -466.910 where: short stacking energy: -179.545 Base-Backbone interact. energy: -0.325 local terms energy: -201.099363 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -644.697225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.697225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.040265 (E_RNA) where: Base-Base interactions energy: -456.101 where: short stacking energy: -180.584 Base-Backbone interact. energy: 0.038 local terms energy: -189.977041 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 1.343 (S_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: 72 Temperature: 0.900000 Total energy: -862.386957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.386957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.687326 (E_RNA) where: Base-Base interactions energy: -591.036 where: short stacking energy: -253.829 Base-Backbone interact. energy: 0.477 local terms energy: -272.127565 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -73.997 Dist. restrs. and SS energy: 0.300 (S_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: -841.235453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.235453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.353989 (E_RNA) where: Base-Base interactions energy: -588.786 where: short stacking energy: -239.707 Base-Backbone interact. energy: -1.126 local terms energy: -252.442466 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -64.267 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -794.975698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.975698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.618296 (E_RNA) where: Base-Base interactions energy: -559.535 where: short stacking energy: -243.184 Base-Backbone interact. energy: -1.478 local terms energy: -234.605675 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: 0.643 (S_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: 72 Temperature: 1.050000 Total energy: -793.536967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.536967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.758392 (E_RNA) where: Base-Base interactions energy: -558.232 where: short stacking energy: -232.890 Base-Backbone interact. energy: -0.964 local terms energy: -235.561938 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: 1.221 (S_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: -777.876024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.876024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.015853 (E_RNA) where: Base-Base interactions energy: -540.818 where: short stacking energy: -221.588 Base-Backbone interact. energy: -1.151 local terms energy: -242.046189 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -731.816000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.816000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.170278 (E_RNA) where: Base-Base interactions energy: -505.084 where: short stacking energy: -217.870 Base-Backbone interact. energy: 0.148 local terms energy: -227.234603 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: 0.354 (S_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: 72 Temperature: 1.200000 Total energy: -715.604904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.604904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.320396 (E_RNA) where: Base-Base interactions energy: -491.190 where: short stacking energy: -208.970 Base-Backbone interact. energy: -1.218 local terms energy: -223.912399 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -64.856 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -682.260433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.260433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.634535 (E_RNA) where: Base-Base interactions energy: -489.130 where: short stacking energy: -188.245 Base-Backbone interact. energy: -0.716 local terms energy: -192.789313 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -673.339818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.339818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.612047 (E_RNA) where: Base-Base interactions energy: -462.404 where: short stacking energy: -180.283 Base-Backbone interact. energy: -0.475 local terms energy: -210.732467 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -635.526287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.526287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.884975 (E_RNA) where: Base-Base interactions energy: -444.500 where: short stacking energy: -178.987 Base-Backbone interact. energy: -0.720 local terms energy: -191.664945 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 1.359 (S_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: 73 Temperature: 0.900000 Total energy: -862.196704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.196704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.539960 (E_RNA) where: Base-Base interactions energy: -586.709 where: short stacking energy: -256.322 Base-Backbone interact. energy: -0.936 local terms energy: -274.894974 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -73.920 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -842.924731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.924731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.599344 (E_RNA) where: Base-Base interactions energy: -601.515 where: short stacking energy: -241.408 Base-Backbone interact. energy: 0.788 local terms energy: -242.872170 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 0.675 (S_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: 73 Temperature: 1.000000 Total energy: -818.875477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.875477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.711044 (E_RNA) where: Base-Base interactions energy: -573.071 where: short stacking energy: -229.216 Base-Backbone interact. energy: -0.162 local terms energy: -246.477801 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -67.666 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -779.511157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.511157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.438112 (E_RNA) where: Base-Base interactions energy: -553.737 where: short stacking energy: -224.301 Base-Backbone interact. energy: -0.848 local terms energy: -230.852542 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -62.437 Dist. restrs. and SS energy: 5.927 (S_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: 73 Temperature: 1.100000 Total energy: -771.547343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.547343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.795578 (E_RNA) where: Base-Base interactions energy: -548.380 where: short stacking energy: -214.320 Base-Backbone interact. energy: -1.042 local terms energy: -222.373885 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -717.560350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.560350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.828105 (E_RNA) where: Base-Base interactions energy: -485.246 where: short stacking energy: -207.457 Base-Backbone interact. energy: -0.275 local terms energy: -232.307094 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -55.465 Dist. restrs. and SS energy: 0.268 (S_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: 73 Temperature: 1.200000 Total energy: -717.807668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.807668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.475727 (E_RNA) where: Base-Base interactions energy: -493.382 where: short stacking energy: -207.909 Base-Backbone interact. energy: 1.643 local terms energy: -226.736894 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -60.086 Dist. restrs. and SS energy: 0.668 (S_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: 73 Temperature: 1.250000 Total energy: -706.354265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.354265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.588578 (E_RNA) where: Base-Base interactions energy: -488.036 where: short stacking energy: -202.267 Base-Backbone interact. energy: 0.267 local terms energy: -219.819540 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -58.753 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -684.010295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.010295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.719954 (E_RNA) where: Base-Base interactions energy: -486.260 where: short stacking energy: -201.010 Base-Backbone interact. energy: -1.011 local terms energy: -197.448479 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -615.702944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.702944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.245817 (E_RNA) where: Base-Base interactions energy: -429.961 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.399 local terms energy: -185.886034 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -852.873868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.873868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.658354 (E_RNA) where: Base-Base interactions energy: -604.527 where: short stacking energy: -247.507 Base-Backbone interact. energy: -1.173 local terms energy: -247.958401 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 0.784 (S_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: 74 Temperature: 0.950000 Total energy: -835.358074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.358074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.812569 (E_RNA) where: Base-Base interactions energy: -573.316 where: short stacking energy: -253.287 Base-Backbone interact. energy: 2.501 local terms energy: -264.998021 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -75.305 Dist. restrs. and SS energy: 0.454 (S_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: 74 Temperature: 1.000000 Total energy: -832.149934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.149934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.595884 (E_RNA) where: Base-Base interactions energy: -588.957 where: short stacking energy: -247.912 Base-Backbone interact. energy: -1.289 local terms energy: -242.349382 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -68.355 Dist. restrs. and SS energy: 0.446 (S_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: 74 Temperature: 1.050000 Total energy: -831.410382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.410382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.761637 (E_RNA) where: Base-Base interactions energy: -601.168 where: short stacking energy: -235.722 Base-Backbone interact. energy: -1.962 local terms energy: -233.630892 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: 5.351 (S_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: 74 Temperature: 1.100000 Total energy: -777.776979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.776979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.519971 (E_RNA) where: Base-Base interactions energy: -543.188 where: short stacking energy: -209.983 Base-Backbone interact. energy: -4.011 local terms energy: -231.320780 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -734.308143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.308143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.716893 (E_RNA) where: Base-Base interactions energy: -492.777 where: short stacking energy: -215.225 Base-Backbone interact. energy: -1.622 local terms energy: -240.318202 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -62.353 Dist. restrs. and SS energy: 0.409 (S_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: 74 Temperature: 1.200000 Total energy: -735.460299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.460299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.693342 (E_RNA) where: Base-Base interactions energy: -526.438 where: short stacking energy: -217.319 Base-Backbone interact. energy: 0.581 local terms energy: -209.836051 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: 0.233 (S_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: 74 Temperature: 1.250000 Total energy: -691.428987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.428987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.949195 (E_RNA) where: Base-Base interactions energy: -500.229 where: short stacking energy: -204.667 Base-Backbone interact. energy: -1.037 local terms energy: -190.683016 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -695.157867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.157867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.964016 (E_RNA) where: Base-Base interactions energy: -498.061 where: short stacking energy: -205.458 Base-Backbone interact. energy: -1.142 local terms energy: -196.761672 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -607.146107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.146107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552781 (E_RNA) where: Base-Base interactions energy: -427.927 where: short stacking energy: -172.814 Base-Backbone interact. energy: 0.847 local terms energy: -180.472701 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -862.211909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.211909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.337219 (E_RNA) where: Base-Base interactions energy: -597.096 where: short stacking energy: -247.673 Base-Backbone interact. energy: 2.120 local terms energy: -267.360763 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: 0.125 (S_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: 75 Temperature: 0.950000 Total energy: -834.514990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.514990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.921067 (E_RNA) where: Base-Base interactions energy: -580.382 where: short stacking energy: -248.874 Base-Backbone interact. energy: 2.254 local terms energy: -256.792938 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -71.835 Dist. restrs. and SS energy: 0.406 (S_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: -812.951814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.951814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.625913 (E_RNA) where: Base-Base interactions energy: -568.347 where: short stacking energy: -237.886 Base-Backbone interact. energy: 1.895 local terms energy: -247.173956 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -66.645 Dist. restrs. and SS energy: 0.674 (S_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: -814.650679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.650679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.268154 (E_RNA) where: Base-Base interactions energy: -583.755 where: short stacking energy: -214.580 Base-Backbone interact. energy: -2.140 local terms energy: -234.373262 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -56.924 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -775.064377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.064377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.088767 (E_RNA) where: Base-Base interactions energy: -558.451 where: short stacking energy: -210.046 Base-Backbone interact. energy: -0.901 local terms energy: -217.737075 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: 2.024 (S_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: 75 Temperature: 1.150000 Total energy: -735.173996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.173996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.590988 (E_RNA) where: Base-Base interactions energy: -498.831 where: short stacking energy: -205.660 Base-Backbone interact. energy: 0.189 local terms energy: -237.948862 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -60.307 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. 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: -707.761452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.761452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.703723 (E_RNA) where: Base-Base interactions energy: -487.342 where: short stacking energy: -192.397 Base-Backbone interact. energy: -0.777 local terms energy: -220.584864 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -699.247479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.247479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.890410 (E_RNA) where: Base-Base interactions energy: -478.689 where: short stacking energy: -195.619 Base-Backbone interact. energy: -2.846 local terms energy: -218.355206 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 0.643 (S_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: 75 Temperature: 1.300000 Total energy: -649.268718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.268718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.469314 (E_RNA) where: Base-Base interactions energy: -463.715 where: short stacking energy: -189.510 Base-Backbone interact. energy: -1.584 local terms energy: -185.169885 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -636.347314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.347314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.769099 (E_RNA) where: Base-Base interactions energy: -447.796 where: short stacking energy: -181.218 Base-Backbone interact. energy: -0.252 local terms energy: -188.720634 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -874.794671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.794671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.053822 (E_RNA) where: Base-Base interactions energy: -629.900 where: short stacking energy: -266.619 Base-Backbone interact. energy: -2.348 local terms energy: -242.806747 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: 0.259 (S_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: 76 Temperature: 0.950000 Total energy: -851.582407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.582407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.124406 (E_RNA) where: Base-Base interactions energy: -601.385 where: short stacking energy: -257.711 Base-Backbone interact. energy: -0.814 local terms energy: -249.924870 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -839.779707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.779707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.847035 (E_RNA) where: Base-Base interactions energy: -596.688 where: short stacking energy: -236.893 Base-Backbone interact. energy: -0.689 local terms energy: -248.469892 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: 6.067 (S_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: 76 Temperature: 1.050000 Total energy: -812.466812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.466812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.087998 (E_RNA) where: Base-Base interactions energy: -561.494 where: short stacking energy: -236.960 Base-Backbone interact. energy: -1.771 local terms energy: -249.823683 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -66.003 Dist. restrs. and SS energy: 0.621 (S_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: 76 Temperature: 1.100000 Total energy: -782.915359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.915359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.491076 (E_RNA) where: Base-Base interactions energy: -546.425 where: short stacking energy: -206.731 Base-Backbone interact. energy: -0.821 local terms energy: -236.245068 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: 0.576 (S_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: 76 Temperature: 1.150000 Total energy: -775.081811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.081811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.399344 (E_RNA) where: Base-Base interactions energy: -532.263 where: short stacking energy: -227.525 Base-Backbone interact. energy: -0.355 local terms energy: -242.780929 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -703.086592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.086592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.478497 (E_RNA) where: Base-Base interactions energy: -491.709 where: short stacking energy: -204.566 Base-Backbone interact. energy: -1.310 local terms energy: -210.460136 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: 0.392 (S_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: 76 Temperature: 1.250000 Total energy: -692.119073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.119073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.589489 (E_RNA) where: Base-Base interactions energy: -476.095 where: short stacking energy: -194.768 Base-Backbone interact. energy: -0.694 local terms energy: -215.799847 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -643.399430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.399430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.955211 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -186.085 Base-Backbone interact. energy: 0.740 local terms energy: -202.955457 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -625.124528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.124528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.473469 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.326 local terms energy: -186.008116 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -864.228207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.228207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.583640 (E_RNA) where: Base-Base interactions energy: -609.902 where: short stacking energy: -245.903 Base-Backbone interact. energy: -1.961 local terms energy: -252.720747 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -842.097778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.097778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.942126 (E_RNA) where: Base-Base interactions energy: -601.586 where: short stacking energy: -245.291 Base-Backbone interact. energy: -0.712 local terms energy: -245.643949 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -74.706 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -835.709396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.709396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.905384 (E_RNA) where: Base-Base interactions energy: -582.071 where: short stacking energy: -239.986 Base-Backbone interact. energy: 1.586 local terms energy: -255.421067 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: 0.196 (S_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: 77 Temperature: 1.050000 Total energy: -801.575797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.575797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.958239 (E_RNA) where: Base-Base interactions energy: -561.453 where: short stacking energy: -233.992 Base-Backbone interact. energy: -1.051 local terms energy: -240.453835 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -60.897 Dist. restrs. and SS energy: 1.382 (S_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: 77 Temperature: 1.100000 Total energy: -792.484428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.484428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.714394 (E_RNA) where: Base-Base interactions energy: -549.287 where: short stacking energy: -233.599 Base-Backbone interact. energy: 2.057 local terms energy: -245.484737 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -68.549 Dist. restrs. and SS energy: 0.230 (S_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: 77 Temperature: 1.150000 Total energy: -733.107209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.107209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.460881 (E_RNA) where: Base-Base interactions energy: -508.016 where: short stacking energy: -217.326 Base-Backbone interact. energy: -1.091 local terms energy: -224.353755 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -56.487 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -704.991193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.991193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.091244 (E_RNA) where: Base-Base interactions energy: -488.538 where: short stacking energy: -201.947 Base-Backbone interact. energy: 2.748 local terms energy: -220.300688 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -56.234 Dist. restrs. and SS energy: 1.100 (S_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: 77 Temperature: 1.250000 Total energy: -672.062497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.062497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.629707 (E_RNA) where: Base-Base interactions energy: -486.878 where: short stacking energy: -196.551 Base-Backbone interact. energy: -1.172 local terms energy: -184.579069 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -713.254832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.254832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.496503 (E_RNA) where: Base-Base interactions energy: -496.051 where: short stacking energy: -215.528 Base-Backbone interact. energy: -0.951 local terms energy: -216.494006 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -615.547329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.547329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.485640 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -162.948 Base-Backbone interact. energy: 2.086 local terms energy: -190.202605 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -863.301963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.301963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.851727 (E_RNA) where: Base-Base interactions energy: -609.138 where: short stacking energy: -239.436 Base-Backbone interact. energy: -0.132 local terms energy: -254.581221 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -857.796240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.796240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.839560 (E_RNA) where: Base-Base interactions energy: -608.020 where: short stacking energy: -249.295 Base-Backbone interact. energy: 0.414 local terms energy: -255.233198 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -72.209 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -847.020738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.020738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.295119 (E_RNA) where: Base-Base interactions energy: -595.766 where: short stacking energy: -244.894 Base-Backbone interact. energy: -1.802 local terms energy: -249.727411 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -68.459 Dist. restrs. and SS energy: 0.274 (S_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: 78 Temperature: 1.050000 Total energy: -788.271495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.271495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.832320 (E_RNA) where: Base-Base interactions energy: -551.441 where: short stacking energy: -227.113 Base-Backbone interact. energy: -2.296 local terms energy: -235.095144 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: 0.561 (S_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: 78 Temperature: 1.100000 Total energy: -786.518559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.518559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.959583 (E_RNA) where: Base-Base interactions energy: -541.483 where: short stacking energy: -219.478 Base-Backbone interact. energy: 0.227 local terms energy: -245.703813 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -67.806 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -755.096954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.096954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.890088 (E_RNA) where: Base-Base interactions energy: -541.638 where: short stacking energy: -217.128 Base-Backbone interact. energy: -0.731 local terms energy: -213.521129 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -696.280766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.280766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.669468 (E_RNA) where: Base-Base interactions energy: -484.404 where: short stacking energy: -208.401 Base-Backbone interact. energy: -0.845 local terms energy: -211.420242 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.389 (S_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: 78 Temperature: 1.250000 Total energy: -658.940434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.940434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.532599 (E_RNA) where: Base-Base interactions energy: -469.678 where: short stacking energy: -194.256 Base-Backbone interact. energy: -0.212 local terms energy: -189.643010 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -650.567612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.567612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.435954 (E_RNA) where: Base-Base interactions energy: -451.004 where: short stacking energy: -193.546 Base-Backbone interact. energy: 0.842 local terms energy: -201.273431 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -586.960599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.960599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460765 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -152.511 Base-Backbone interact. energy: 0.183 local terms energy: -188.242528 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -860.883508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.883508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.178249 (E_RNA) where: Base-Base interactions energy: -599.411 where: short stacking energy: -247.935 Base-Backbone interact. energy: -0.574 local terms energy: -261.193777 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -77.454 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -846.978992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.978992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.415336 (E_RNA) where: Base-Base interactions energy: -603.009 where: short stacking energy: -231.253 Base-Backbone interact. energy: 3.313 local terms energy: -252.720046 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -71.867 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -831.714653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.714653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.548663 (E_RNA) where: Base-Base interactions energy: -578.674 where: short stacking energy: -253.960 Base-Backbone interact. energy: -0.790 local terms energy: -253.084555 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -77.865 Dist. restrs. and SS energy: 0.834 (S_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: 79 Temperature: 1.050000 Total energy: -801.215523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.215523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.514962 (E_RNA) where: Base-Base interactions energy: -569.181 where: short stacking energy: -241.253 Base-Backbone interact. energy: -3.115 local terms energy: -229.218762 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -69.451 Dist. restrs. and SS energy: 0.299 (S_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: 79 Temperature: 1.100000 Total energy: -780.241879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.241879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.996261 (E_RNA) where: Base-Base interactions energy: -537.553 where: short stacking energy: -241.412 Base-Backbone interact. energy: -1.382 local terms energy: -242.061074 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -70.492 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -734.121379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.121379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.362494 (E_RNA) where: Base-Base interactions energy: -524.987 where: short stacking energy: -215.987 Base-Backbone interact. energy: -0.847 local terms energy: -208.528815 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -711.197304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.197304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.614430 (E_RNA) where: Base-Base interactions energy: -503.546 where: short stacking energy: -215.373 Base-Backbone interact. energy: 2.648 local terms energy: -210.717217 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: 0.417 (S_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: -686.690238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.690238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.364478 (E_RNA) where: Base-Base interactions energy: -478.124 where: short stacking energy: -194.723 Base-Backbone interact. energy: -0.474 local terms energy: -208.766379 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.674 (S_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: 79 Temperature: 1.300000 Total energy: -636.755424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.755424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.090366 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -179.238 Base-Backbone interact. energy: -1.161 local terms energy: -194.693692 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -603.154038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.154038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876997 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -170.959 Base-Backbone interact. energy: -2.490 local terms energy: -174.246130 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -866.398377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.398377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.493719 (E_RNA) where: Base-Base interactions energy: -606.540 where: short stacking energy: -255.827 Base-Backbone interact. energy: -1.468 local terms energy: -258.485993 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -78.316 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -825.328515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.328515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.063472 (E_RNA) where: Base-Base interactions energy: -579.964 where: short stacking energy: -234.726 Base-Backbone interact. energy: -0.878 local terms energy: -250.221359 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -807.372463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.372463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.878932 (E_RNA) where: Base-Base interactions energy: -578.335 where: short stacking energy: -236.763 Base-Backbone interact. energy: -1.320 local terms energy: -228.223174 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -795.803587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.803587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.542708 (E_RNA) where: Base-Base interactions energy: -546.621 where: short stacking energy: -231.742 Base-Backbone interact. energy: -0.415 local terms energy: -249.506814 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -65.321 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -784.652232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.652232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.796827 (E_RNA) where: Base-Base interactions energy: -555.389 where: short stacking energy: -218.489 Base-Backbone interact. energy: -1.255 local terms energy: -229.153213 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -67.518 Dist. restrs. and SS energy: 1.145 (S_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: 80 Temperature: 1.150000 Total energy: -731.214663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.214663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.985296 (E_RNA) where: Base-Base interactions energy: -512.309 where: short stacking energy: -207.542 Base-Backbone interact. energy: 0.236 local terms energy: -219.912496 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. 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: -716.249896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.249896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.407286 (E_RNA) where: Base-Base interactions energy: -498.886 where: short stacking energy: -198.706 Base-Backbone interact. energy: -1.199 local terms energy: -217.322737 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -697.273998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.273998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.158390 (E_RNA) where: Base-Base interactions energy: -504.008 where: short stacking energy: -211.430 Base-Backbone interact. energy: 0.545 local terms energy: -194.695696 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -646.314576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.314576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.783252 (E_RNA) where: Base-Base interactions energy: -477.359 where: short stacking energy: -196.613 Base-Backbone interact. energy: -0.499 local terms energy: -169.925910 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -624.736038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.736038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.959543 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -158.330 Base-Backbone interact. energy: -1.151 local terms energy: -194.276648 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -855.792228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.792228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.996983 (E_RNA) where: Base-Base interactions energy: -603.232 where: short stacking energy: -244.876 Base-Backbone interact. energy: -1.917 local terms energy: -250.847964 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -834.453488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.453488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.200155 (E_RNA) where: Base-Base interactions energy: -578.400 where: short stacking energy: -235.588 Base-Backbone interact. energy: -0.787 local terms energy: -256.012789 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -66.156 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -807.322139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.322139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.254898 (E_RNA) where: Base-Base interactions energy: -571.256 where: short stacking energy: -231.049 Base-Backbone interact. energy: 0.255 local terms energy: -242.253976 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -809.025265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.025265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.812233 (E_RNA) where: Base-Base interactions energy: -561.324 where: short stacking energy: -240.410 Base-Backbone interact. energy: -1.135 local terms energy: -247.352641 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -71.995 Dist. restrs. and SS energy: 0.787 (S_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: 81 Temperature: 1.100000 Total energy: -818.008511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.008511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.686148 (E_RNA) where: Base-Base interactions energy: -573.876 where: short stacking energy: -235.088 Base-Backbone interact. energy: -1.733 local terms energy: -243.076697 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -74.465 Dist. restrs. and SS energy: 0.678 (S_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: 81 Temperature: 1.150000 Total energy: -729.581328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.581328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.036364 (E_RNA) where: Base-Base interactions energy: -510.642 where: short stacking energy: -220.050 Base-Backbone interact. energy: -1.169 local terms energy: -218.225399 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -55.203 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -727.441096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.441096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.729045 (E_RNA) where: Base-Base interactions energy: -510.951 where: short stacking energy: -224.812 Base-Backbone interact. energy: -0.530 local terms energy: -216.247977 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -679.211724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.211724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.596958 (E_RNA) where: Base-Base interactions energy: -474.447 where: short stacking energy: -185.413 Base-Backbone interact. energy: -0.029 local terms energy: -205.120341 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -678.638317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.638317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.531216 (E_RNA) where: Base-Base interactions energy: -470.098 where: short stacking energy: -201.760 Base-Backbone interact. energy: -0.243 local terms energy: -209.190200 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -55.697 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -597.053539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.053539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.181992 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -155.122 Base-Backbone interact. energy: 3.230 local terms energy: -172.082820 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -854.133648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.133648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.924702 (E_RNA) where: Base-Base interactions energy: -595.048 where: short stacking energy: -237.802 Base-Backbone interact. energy: 0.031 local terms energy: -259.907827 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -69.356 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -831.615590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.615590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.323061 (E_RNA) where: Base-Base interactions energy: -585.833 where: short stacking energy: -237.339 Base-Backbone interact. energy: 0.232 local terms energy: -246.722424 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -65.639 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -815.359119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.359119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.209503 (E_RNA) where: Base-Base interactions energy: -579.756 where: short stacking energy: -240.884 Base-Backbone interact. energy: -0.033 local terms energy: -240.420344 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -66.983 Dist. restrs. and SS energy: 4.850 (S_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: 82 Temperature: 1.050000 Total energy: -817.532683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.532683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.059067 (E_RNA) where: Base-Base interactions energy: -571.026 where: short stacking energy: -242.937 Base-Backbone interact. energy: 0.409 local terms energy: -247.441552 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: 0.526 (S_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: 82 Temperature: 1.100000 Total energy: -815.009432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.009432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.653051 (E_RNA) where: Base-Base interactions energy: -566.340 where: short stacking energy: -227.647 Base-Backbone interact. energy: 0.521 local terms energy: -249.833864 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: 0.644 (S_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: 82 Temperature: 1.150000 Total energy: -728.082821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.082821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.661890 (E_RNA) where: Base-Base interactions energy: -517.692 where: short stacking energy: -201.681 Base-Backbone interact. energy: 0.752 local terms energy: -211.721976 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -704.285581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.285581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.469835 (E_RNA) where: Base-Base interactions energy: -495.224 where: short stacking energy: -200.843 Base-Backbone interact. energy: -0.787 local terms energy: -208.458769 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.184 (S_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: 82 Temperature: 1.250000 Total energy: -697.570647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.570647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.152923 (E_RNA) where: Base-Base interactions energy: -486.032 where: short stacking energy: -194.927 Base-Backbone interact. energy: -0.297 local terms energy: -211.823899 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -652.212934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.212934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.903685 (E_RNA) where: Base-Base interactions energy: -448.090 where: short stacking energy: -185.709 Base-Backbone interact. energy: -0.723 local terms energy: -204.090119 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -54.774 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -610.206004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.206004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.813123 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.627 local terms energy: -193.672309 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -852.039685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.039685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.648657 (E_RNA) where: Base-Base interactions energy: -587.613 where: short stacking energy: -241.755 Base-Backbone interact. energy: 0.970 local terms energy: -266.005780 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -68.966 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -835.416846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.416846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.703560 (E_RNA) where: Base-Base interactions energy: -576.907 where: short stacking energy: -234.213 Base-Backbone interact. energy: -1.023 local terms energy: -257.773439 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -796.565379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.565379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.457749 (E_RNA) where: Base-Base interactions energy: -572.284 where: short stacking energy: -240.936 Base-Backbone interact. energy: 0.289 local terms energy: -229.463106 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 4.892 (S_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: 83 Temperature: 1.050000 Total energy: -840.897557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.897557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.762138 (E_RNA) where: Base-Base interactions energy: -597.841 where: short stacking energy: -250.892 Base-Backbone interact. energy: -0.666 local terms energy: -243.255308 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -776.996776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.996776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.462396 (E_RNA) where: Base-Base interactions energy: -530.980 where: short stacking energy: -227.032 Base-Backbone interact. energy: 0.756 local terms energy: -247.237828 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -63.162 Dist. restrs. and SS energy: 0.466 (S_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: 83 Temperature: 1.150000 Total energy: -705.226594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.226594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.996614 (E_RNA) where: Base-Base interactions energy: -495.477 where: short stacking energy: -189.396 Base-Backbone interact. energy: -0.518 local terms energy: -210.001686 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -687.508356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.508356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.796066 (E_RNA) where: Base-Base interactions energy: -490.744 where: short stacking energy: -202.792 Base-Backbone interact. energy: 1.034 local terms energy: -198.085430 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 0.288 (S_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: 83 Temperature: 1.250000 Total energy: -701.823871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.823871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.362962 (E_RNA) where: Base-Base interactions energy: -484.301 where: short stacking energy: -199.314 Base-Backbone interact. energy: 0.065 local terms energy: -218.126552 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -649.113659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.113659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.052240 (E_RNA) where: Base-Base interactions energy: -459.874 where: short stacking energy: -190.951 Base-Backbone interact. energy: -1.830 local terms energy: -188.348076 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -625.306114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.306114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.125780 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -188.393 Base-Backbone interact. energy: -0.980 local terms energy: -200.207247 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -855.113145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.113145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.783837 (E_RNA) where: Base-Base interactions energy: -606.446 where: short stacking energy: -264.818 Base-Backbone interact. energy: -0.770 local terms energy: -248.567658 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -70.030 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -833.624984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.624984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.084003 (E_RNA) where: Base-Base interactions energy: -579.841 where: short stacking energy: -242.096 Base-Backbone interact. energy: -1.923 local terms energy: -253.319957 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -69.865 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -856.330838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.330838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.298227 (E_RNA) where: Base-Base interactions energy: -614.051 where: short stacking energy: -230.057 Base-Backbone interact. energy: -1.866 local terms energy: -241.381775 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -65.337 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -801.401559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.401559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.130599 (E_RNA) where: Base-Base interactions energy: -558.561 where: short stacking energy: -225.435 Base-Backbone interact. energy: -0.541 local terms energy: -247.028747 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 4.729 (S_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: 84 Temperature: 1.100000 Total energy: -786.361497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.361497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.459536 (E_RNA) where: Base-Base interactions energy: -550.928 where: short stacking energy: -218.453 Base-Backbone interact. energy: 0.481 local terms energy: -237.012579 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -74.773 Dist. restrs. and SS energy: 1.098 (S_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: 84 Temperature: 1.150000 Total energy: -735.411994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.411994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.639579 (E_RNA) where: Base-Base interactions energy: -515.800 where: short stacking energy: -201.997 Base-Backbone interact. energy: -0.011 local terms energy: -219.828076 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -56.838 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -717.221264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.221264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.548723 (E_RNA) where: Base-Base interactions energy: -491.710 where: short stacking energy: -213.017 Base-Backbone interact. energy: -2.385 local terms energy: -223.453381 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -61.958 Dist. restrs. and SS energy: 0.327 (S_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: 84 Temperature: 1.250000 Total energy: -659.075868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.075868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.257071 (E_RNA) where: Base-Base interactions energy: -458.050 where: short stacking energy: -170.899 Base-Backbone interact. energy: -0.616 local terms energy: -201.590973 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -654.005189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.005189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.838551 (E_RNA) where: Base-Base interactions energy: -472.963 where: short stacking energy: -176.456 Base-Backbone interact. energy: -0.910 local terms energy: -180.965089 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -643.420516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.420516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.469891 (E_RNA) where: Base-Base interactions energy: -449.524 where: short stacking energy: -182.940 Base-Backbone interact. energy: 2.804 local terms energy: -198.750046 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -857.196265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.196265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.596169 (E_RNA) where: Base-Base interactions energy: -589.992 where: short stacking energy: -249.358 Base-Backbone interact. energy: -0.470 local terms energy: -267.134333 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -69.535 Dist. restrs. and SS energy: 0.400 (S_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: 85 Temperature: 0.950000 Total energy: -852.753208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.753208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.118949 (E_RNA) where: Base-Base interactions energy: -594.430 where: short stacking energy: -244.840 Base-Backbone interact. energy: -1.015 local terms energy: -257.674372 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -826.728086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.728086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.113967 (E_RNA) where: Base-Base interactions energy: -570.417 where: short stacking energy: -237.693 Base-Backbone interact. energy: -1.221 local terms energy: -255.475407 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -70.429 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -776.451341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.451341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.718155 (E_RNA) where: Base-Base interactions energy: -538.206 where: short stacking energy: -229.591 Base-Backbone interact. energy: 0.392 local terms energy: -243.903400 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 5.267 (S_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: 85 Temperature: 1.100000 Total energy: -773.940700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.940700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.091698 (E_RNA) where: Base-Base interactions energy: -545.589 where: short stacking energy: -216.171 Base-Backbone interact. energy: -1.422 local terms energy: -228.080928 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: 1.151 (S_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: 85 Temperature: 1.150000 Total energy: -756.467868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.467868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.350398 (E_RNA) where: Base-Base interactions energy: -538.783 where: short stacking energy: -218.916 Base-Backbone interact. energy: -2.796 local terms energy: -215.771609 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -687.821145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.821145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.776324 (E_RNA) where: Base-Base interactions energy: -476.138 where: short stacking energy: -197.710 Base-Backbone interact. energy: 0.459 local terms energy: -213.097650 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: 0.955 (S_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: 85 Temperature: 1.250000 Total energy: -681.978753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.978753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.320087 (E_RNA) where: Base-Base interactions energy: -472.798 where: short stacking energy: -189.250 Base-Backbone interact. energy: -0.290 local terms energy: -209.231761 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -658.622130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.622130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.193100 (E_RNA) where: Base-Base interactions energy: -454.828 where: short stacking energy: -173.843 Base-Backbone interact. energy: -1.549 local terms energy: -202.816329 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -619.592338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.592338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.274128 (E_RNA) where: Base-Base interactions energy: -436.423 where: short stacking energy: -179.755 Base-Backbone interact. energy: -1.383 local terms energy: -183.467382 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 1.682 (S_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: 86 Temperature: 0.900000 Total energy: -879.116214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.116214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.749546 (E_RNA) where: Base-Base interactions energy: -625.181 where: short stacking energy: -254.062 Base-Backbone interact. energy: -2.182 local terms energy: -252.386014 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -65.838 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -846.772939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.772939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.072681 (E_RNA) where: Base-Base interactions energy: -596.114 where: short stacking energy: -247.091 Base-Backbone interact. energy: -0.308 local terms energy: -250.650706 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -57.630 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -75.622 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -821.446333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.446333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.703507 (E_RNA) where: Base-Base interactions energy: -564.751 where: short stacking energy: -239.345 Base-Backbone interact. energy: -0.804 local terms energy: -256.148968 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -59.117 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -67.910 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -786.146524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.146524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.387322 (E_RNA) where: Base-Base interactions energy: -561.406 where: short stacking energy: -230.480 Base-Backbone interact. energy: 4.276 local terms energy: -236.256584 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: 7.241 (S_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: 86 Temperature: 1.100000 Total energy: -796.130884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.130884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.037756 (E_RNA) where: Base-Base interactions energy: -563.476 where: short stacking energy: -214.954 Base-Backbone interact. energy: -1.143 local terms energy: -232.418780 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -64.800 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -745.675527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.675527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.147860 (E_RNA) where: Base-Base interactions energy: -526.600 where: short stacking energy: -211.538 Base-Backbone interact. energy: -1.611 local terms energy: -217.937059 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -710.451155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.451155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.654752 (E_RNA) where: Base-Base interactions energy: -482.914 where: short stacking energy: -191.537 Base-Backbone interact. energy: -2.520 local terms energy: -225.220252 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -55.543 Dist. restrs. and SS energy: 0.204 (S_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: 86 Temperature: 1.250000 Total energy: -684.449852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.449852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.731909 (E_RNA) where: Base-Base interactions energy: -464.232 where: short stacking energy: -184.075 Base-Backbone interact. energy: -0.425 local terms energy: -220.075494 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -54.350 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -655.066704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.066704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.493987 (E_RNA) where: Base-Base interactions energy: -462.602 where: short stacking energy: -184.205 Base-Backbone interact. energy: -2.440 local terms energy: -190.451456 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -631.998856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.998856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.684835 (E_RNA) where: Base-Base interactions energy: -442.943 where: short stacking energy: -190.428 Base-Backbone interact. energy: -1.598 local terms energy: -188.143875 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.686 (S_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: 87 Temperature: 0.900000 Total energy: -868.030367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.030367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.528020 (E_RNA) where: Base-Base interactions energy: -616.686 where: short stacking energy: -246.897 Base-Backbone interact. energy: -1.290 local terms energy: -250.551901 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -70.600 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -837.123374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.123374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.339030 (E_RNA) where: Base-Base interactions energy: -591.497 where: short stacking energy: -254.434 Base-Backbone interact. energy: -1.138 local terms energy: -244.704502 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -68.227 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -803.749525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.749525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.940940 (E_RNA) where: Base-Base interactions energy: -578.006 where: short stacking energy: -242.758 Base-Backbone interact. energy: -1.354 local terms energy: -224.580848 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: 0.191 (S_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: 87 Temperature: 1.050000 Total energy: -806.173158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.173158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.492979 (E_RNA) where: Base-Base interactions energy: -582.865 where: short stacking energy: -222.876 Base-Backbone interact. energy: -1.082 local terms energy: -222.545685 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: 0.320 (S_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: -782.756415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.756415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.299506 (E_RNA) where: Base-Base interactions energy: -534.849 where: short stacking energy: -216.994 Base-Backbone interact. energy: -0.337 local terms energy: -253.114235 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -70.863 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -729.218504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.218504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.463582 (E_RNA) where: Base-Base interactions energy: -506.313 where: short stacking energy: -200.163 Base-Backbone interact. energy: 1.257 local terms energy: -224.407604 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: 0.245 (S_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: 87 Temperature: 1.200000 Total energy: -751.092541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.092541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.840626 (E_RNA) where: Base-Base interactions energy: -541.225 where: short stacking energy: -199.605 Base-Backbone interact. energy: -2.392 local terms energy: -208.222989 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: 0.748 (S_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: 87 Temperature: 1.250000 Total energy: -705.338859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.338859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.201925 (E_RNA) where: Base-Base interactions energy: -492.508 where: short stacking energy: -191.976 Base-Backbone interact. energy: -0.080 local terms energy: -213.613894 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -642.010310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.010310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.608017 (E_RNA) where: Base-Base interactions energy: -461.181 where: short stacking energy: -181.240 Base-Backbone interact. energy: -0.816 local terms energy: -180.611236 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -629.531445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.531445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.611319 (E_RNA) where: Base-Base interactions energy: -440.473 where: short stacking energy: -177.631 Base-Backbone interact. energy: -0.854 local terms energy: -189.284786 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 1.080 (S_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: 88 Temperature: 0.900000 Total energy: -895.970603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.970603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.195020 (E_RNA) where: Base-Base interactions energy: -631.065 where: short stacking energy: -254.148 Base-Backbone interact. energy: -0.184 local terms energy: -264.946041 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -828.358130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.358130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.074612 (E_RNA) where: Base-Base interactions energy: -573.874 where: short stacking energy: -245.066 Base-Backbone interact. energy: -0.328 local terms energy: -254.872407 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -69.766 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -818.834604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.834604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.075275 (E_RNA) where: Base-Base interactions energy: -578.712 where: short stacking energy: -230.165 Base-Backbone interact. energy: -1.042 local terms energy: -240.321055 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -61.161 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -802.712074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.712074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.624554 (E_RNA) where: Base-Base interactions energy: -552.849 where: short stacking energy: -233.669 Base-Backbone interact. energy: -1.829 local terms energy: -248.946007 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -63.725 Dist. restrs. and SS energy: 0.912 (S_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: -764.507421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.507421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.015529 (E_RNA) where: Base-Base interactions energy: -542.569 where: short stacking energy: -236.820 Base-Backbone interact. energy: 1.296 local terms energy: -227.742208 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -63.352 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -733.461197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.461197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.956302 (E_RNA) where: Base-Base interactions energy: -509.631 where: short stacking energy: -223.308 Base-Backbone interact. energy: 1.386 local terms energy: -225.711494 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -694.323840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.323840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.949638 (E_RNA) where: Base-Base interactions energy: -480.674 where: short stacking energy: -199.886 Base-Backbone interact. energy: -1.331 local terms energy: -212.944883 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.626 (S_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: -717.055757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.055757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.918903 (E_RNA) where: Base-Base interactions energy: -501.991 where: short stacking energy: -211.139 Base-Backbone interact. energy: -1.086 local terms energy: -214.842252 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -630.423056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.423056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.995366 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -171.744 Base-Backbone interact. energy: 0.891 local terms energy: -195.761045 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -607.229331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.229331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.402864 (E_RNA) where: Base-Base interactions energy: -449.444 where: short stacking energy: -168.305 Base-Backbone interact. energy: 3.221 local terms energy: -162.179289 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 1.174 (S_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: 89 Temperature: 0.900000 Total energy: -892.295397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.295397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.496875 (E_RNA) where: Base-Base interactions energy: -622.573 where: short stacking energy: -260.981 Base-Backbone interact. energy: 1.548 local terms energy: -271.472811 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -830.748175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.748175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.296322 (E_RNA) where: Base-Base interactions energy: -581.489 where: short stacking energy: -231.549 Base-Backbone interact. energy: -0.400 local terms energy: -249.407722 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -73.414 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -837.904966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.904966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.276470 (E_RNA) where: Base-Base interactions energy: -598.601 where: short stacking energy: -248.492 Base-Backbone interact. energy: 1.940 local terms energy: -241.615679 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -68.345 Dist. restrs. and SS energy: 0.372 (S_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: 89 Temperature: 1.050000 Total energy: -790.395444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.395444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.908725 (E_RNA) where: Base-Base interactions energy: -542.980 where: short stacking energy: -230.116 Base-Backbone interact. energy: 0.067 local terms energy: -252.995679 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -67.033 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -801.699679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.699679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.257421 (E_RNA) where: Base-Base interactions energy: -552.420 where: short stacking energy: -227.461 Base-Backbone interact. energy: -1.039 local terms energy: -248.798941 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -62.984 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. 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: -737.475750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.475750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.596851 (E_RNA) where: Base-Base interactions energy: -513.795 where: short stacking energy: -195.998 Base-Backbone interact. energy: -1.794 local terms energy: -222.008484 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -719.711738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.711738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.599607 (E_RNA) where: Base-Base interactions energy: -511.731 where: short stacking energy: -207.280 Base-Backbone interact. energy: -1.258 local terms energy: -207.609971 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -677.530604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.530604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.820959 (E_RNA) where: Base-Base interactions energy: -470.248 where: short stacking energy: -179.645 Base-Backbone interact. energy: -0.618 local terms energy: -206.954915 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -663.538718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.538718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.118132 (E_RNA) where: Base-Base interactions energy: -464.632 where: short stacking energy: -190.594 Base-Backbone interact. energy: -1.153 local terms energy: -198.332961 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -658.164788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.164788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.233528 (E_RNA) where: Base-Base interactions energy: -497.102 where: short stacking energy: -206.439 Base-Backbone interact. energy: 0.171 local terms energy: -162.303102 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 1.069 (S_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: 90 Temperature: 0.900000 Total energy: -869.369754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.369754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.813354 (E_RNA) where: Base-Base interactions energy: -611.619 where: short stacking energy: -255.074 Base-Backbone interact. energy: 1.924 local terms energy: -260.118449 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -67.833 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -849.413694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.413694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.788931 (E_RNA) where: Base-Base interactions energy: -591.061 where: short stacking energy: -249.279 Base-Backbone interact. energy: -0.082 local terms energy: -258.646707 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -75.834 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -795.627989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.627989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.607761 (E_RNA) where: Base-Base interactions energy: -577.315 where: short stacking energy: -238.204 Base-Backbone interact. energy: -0.450 local terms energy: -222.841991 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -802.365298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.365298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.582271 (E_RNA) where: Base-Base interactions energy: -570.117 where: short stacking energy: -237.876 Base-Backbone interact. energy: -1.709 local terms energy: -230.756398 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -67.236 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -768.874987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.874987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.103030 (E_RNA) where: Base-Base interactions energy: -540.914 where: short stacking energy: -232.847 Base-Backbone interact. energy: -1.580 local terms energy: -226.608195 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -66.984 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -760.941055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.941055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.226890 (E_RNA) where: Base-Base interactions energy: -525.303 where: short stacking energy: -210.476 Base-Backbone interact. energy: -0.338 local terms energy: -235.585332 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -59.481 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -714.083281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.083281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.563324 (E_RNA) where: Base-Base interactions energy: -499.335 where: short stacking energy: -206.128 Base-Backbone interact. energy: 5.025 local terms energy: -220.253343 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -663.271704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.271704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.328091 (E_RNA) where: Base-Base interactions energy: -457.846 where: short stacking energy: -190.806 Base-Backbone interact. energy: -0.813 local terms energy: -204.668483 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -687.431682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.431682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.938113 (E_RNA) where: Base-Base interactions energy: -473.967 where: short stacking energy: -195.198 Base-Backbone interact. energy: -0.464 local terms energy: -213.506900 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -636.806776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.806776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.449692 (E_RNA) where: Base-Base interactions energy: -444.394 where: short stacking energy: -179.988 Base-Backbone interact. energy: -0.638 local terms energy: -192.417499 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.643 (S_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: 91 Temperature: 0.900000 Total energy: -894.325378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.325378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.141805 (E_RNA) where: Base-Base interactions energy: -618.202 where: short stacking energy: -253.461 Base-Backbone interact. energy: -2.314 local terms energy: -274.625884 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -74.524 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -836.071879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.071879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.584711 (E_RNA) where: Base-Base interactions energy: -575.495 where: short stacking energy: -253.670 Base-Backbone interact. energy: -1.146 local terms energy: -259.942957 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -73.956 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -823.641860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.641860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.102999 (E_RNA) where: Base-Base interactions energy: -576.039 where: short stacking energy: -241.731 Base-Backbone interact. energy: -0.147 local terms energy: -252.917592 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -69.789 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -796.395833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.395833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.016008 (E_RNA) where: Base-Base interactions energy: -551.245 where: short stacking energy: -224.409 Base-Backbone interact. energy: -0.166 local terms energy: -245.604054 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -801.387203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.387203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.905360 (E_RNA) where: Base-Base interactions energy: -551.464 where: short stacking energy: -220.714 Base-Backbone interact. energy: 1.201 local terms energy: -251.642109 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -73.209 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -716.681441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.681441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.593034 (E_RNA) where: Base-Base interactions energy: -490.826 where: short stacking energy: -199.475 Base-Backbone interact. energy: -0.683 local terms energy: -226.083905 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -711.722903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.722903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.144901 (E_RNA) where: Base-Base interactions energy: -503.383 where: short stacking energy: -206.853 Base-Backbone interact. energy: -0.177 local terms energy: -208.584263 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -55.720 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -700.872371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.872371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.363303 (E_RNA) where: Base-Base interactions energy: -505.884 where: short stacking energy: -210.382 Base-Backbone interact. energy: -0.427 local terms energy: -195.052447 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -654.295401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.295401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.261383 (E_RNA) where: Base-Base interactions energy: -467.954 where: short stacking energy: -188.673 Base-Backbone interact. energy: -1.573 local terms energy: -186.734322 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -659.456821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.456821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.233964 (E_RNA) where: Base-Base interactions energy: -448.692 where: short stacking energy: -181.319 Base-Backbone interact. energy: 0.559 local terms energy: -212.100877 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -877.687980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.687980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.963980 (E_RNA) where: Base-Base interactions energy: -613.449 where: short stacking energy: -242.300 Base-Backbone interact. energy: -1.647 local terms energy: -262.867308 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -67.795 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -832.407064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.407064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.673835 (E_RNA) where: Base-Base interactions energy: -587.624 where: short stacking energy: -241.104 Base-Backbone interact. energy: 0.050 local terms energy: -245.100055 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -819.201831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.201831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.433221 (E_RNA) where: Base-Base interactions energy: -585.087 where: short stacking energy: -243.362 Base-Backbone interact. energy: -1.150 local terms energy: -233.196659 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -67.022 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -793.596594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.596594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.012930 (E_RNA) where: Base-Base interactions energy: -552.362 where: short stacking energy: -226.648 Base-Backbone interact. energy: -1.044 local terms energy: -245.607117 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: 5.416 (S_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: 92 Temperature: 1.100000 Total energy: -802.653353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.653353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.268928 (E_RNA) where: Base-Base interactions energy: -591.536 where: short stacking energy: -230.911 Base-Backbone interact. energy: 1.538 local terms energy: -213.270738 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -58.297 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -705.255738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.255738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.191602 (E_RNA) where: Base-Base interactions energy: -492.947 where: short stacking energy: -212.081 Base-Backbone interact. energy: -0.852 local terms energy: -212.392795 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -59.491 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -710.540129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.540129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.740568 (E_RNA) where: Base-Base interactions energy: -502.560 where: short stacking energy: -203.681 Base-Backbone interact. energy: 1.182 local terms energy: -209.363470 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -55.081 Dist. restrs. and SS energy: 0.200 (S_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: 92 Temperature: 1.250000 Total energy: -658.469635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.469635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.775805 (E_RNA) where: Base-Base interactions energy: -444.229 where: short stacking energy: -179.793 Base-Backbone interact. energy: -1.357 local terms energy: -214.189600 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -676.122628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.122628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.588882 (E_RNA) where: Base-Base interactions energy: -469.644 where: short stacking energy: -201.837 Base-Backbone interact. energy: -0.511 local terms energy: -206.433277 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -635.278898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.278898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.465167 (E_RNA) where: Base-Base interactions energy: -432.695 where: short stacking energy: -189.421 Base-Backbone interact. energy: -0.417 local terms energy: -203.353298 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -888.013522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.013522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.985035 (E_RNA) where: Base-Base interactions energy: -628.406 where: short stacking energy: -249.194 Base-Backbone interact. energy: 0.369 local terms energy: -260.948246 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -70.299 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -855.363165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.363165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.703867 (E_RNA) where: Base-Base interactions energy: -590.863 where: short stacking energy: -251.217 Base-Backbone interact. energy: -1.670 local terms energy: -263.170357 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -70.251 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -816.156837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.156837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.615439 (E_RNA) where: Base-Base interactions energy: -569.276 where: short stacking energy: -234.125 Base-Backbone interact. energy: -0.486 local terms energy: -246.853074 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -72.343 Dist. restrs. and SS energy: 0.459 (S_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: 93 Temperature: 1.050000 Total energy: -799.619899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.619899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.017188 (E_RNA) where: Base-Base interactions energy: -562.075 where: short stacking energy: -227.551 Base-Backbone interact. energy: 0.056 local terms energy: -237.998337 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -66.188 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -792.989155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.989155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.995890 (E_RNA) where: Base-Base interactions energy: -553.390 where: short stacking energy: -233.729 Base-Backbone interact. energy: 2.535 local terms energy: -248.140859 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -68.252 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -705.138955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.138955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.550371 (E_RNA) where: Base-Base interactions energy: -477.611 where: short stacking energy: -202.117 Base-Backbone interact. energy: -0.641 local terms energy: -227.297781 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -691.601032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.601032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.444340 (E_RNA) where: Base-Base interactions energy: -480.663 where: short stacking energy: -186.816 Base-Backbone interact. energy: 0.664 local terms energy: -212.444614 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.843 (S_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: 93 Temperature: 1.250000 Total energy: -680.665198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.665198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.943076 (E_RNA) where: Base-Base interactions energy: -474.028 where: short stacking energy: -194.420 Base-Backbone interact. energy: -0.554 local terms energy: -206.360358 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -673.613103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.613103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.859002 (E_RNA) where: Base-Base interactions energy: -486.633 where: short stacking energy: -186.508 Base-Backbone interact. energy: 0.871 local terms energy: -188.096661 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -629.471344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.471344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.160072 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.391 local terms energy: -212.112761 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.689 (S_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: 94 Temperature: 0.900000 Total energy: -881.062667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.062667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.501772 (E_RNA) where: Base-Base interactions energy: -628.715 where: short stacking energy: -260.867 Base-Backbone interact. energy: -2.194 local terms energy: -250.593454 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -71.512 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -848.263882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.263882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.536937 (E_RNA) where: Base-Base interactions energy: -594.790 where: short stacking energy: -241.292 Base-Backbone interact. energy: -0.249 local terms energy: -253.497557 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -74.185 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -811.464674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.464674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.348347 (E_RNA) where: Base-Base interactions energy: -559.215 where: short stacking energy: -242.327 Base-Backbone interact. energy: -0.611 local terms energy: -252.522026 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 0.884 (S_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: 94 Temperature: 1.050000 Total energy: -801.210904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.210904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.867046 (E_RNA) where: Base-Base interactions energy: -543.293 where: short stacking energy: -221.887 Base-Backbone interact. energy: -1.172 local terms energy: -257.401459 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -71.939 Dist. restrs. and SS energy: 0.656 (S_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: 94 Temperature: 1.100000 Total energy: -801.143678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.143678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.057454 (E_RNA) where: Base-Base interactions energy: -577.533 where: short stacking energy: -239.756 Base-Backbone interact. energy: -0.191 local terms energy: -229.333315 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -69.698 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. 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: -736.037397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.037397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.893007 (E_RNA) where: Base-Base interactions energy: -518.322 where: short stacking energy: -206.708 Base-Backbone interact. energy: 0.048 local terms energy: -219.619402 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -705.444108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.444108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.785577 (E_RNA) where: Base-Base interactions energy: -493.766 where: short stacking energy: -202.031 Base-Backbone interact. energy: -0.753 local terms energy: -211.266878 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.341 (S_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: 94 Temperature: 1.250000 Total energy: -703.449512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.449512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.891835 (E_RNA) where: Base-Base interactions energy: -494.861 where: short stacking energy: -210.654 Base-Backbone interact. energy: 0.855 local terms energy: -209.885640 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -68.764 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -643.524874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.524874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.408306 (E_RNA) where: Base-Base interactions energy: -442.560 where: short stacking energy: -199.712 Base-Backbone interact. energy: -1.343 local terms energy: -200.505185 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -628.517165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.517165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.174492 (E_RNA) where: Base-Base interactions energy: -457.976 where: short stacking energy: -177.912 Base-Backbone interact. energy: 0.610 local terms energy: -171.808307 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.657 (S_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: 95 Temperature: 0.900000 Total energy: -889.573082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.573082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.163645 (E_RNA) where: Base-Base interactions energy: -636.507 where: short stacking energy: -254.840 Base-Backbone interact. energy: -1.950 local terms energy: -251.706287 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -69.752 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -858.165355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.165355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.512550 (E_RNA) where: Base-Base interactions energy: -601.270 where: short stacking energy: -261.643 Base-Backbone interact. energy: -0.536 local terms energy: -256.707345 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -74.031 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -834.232240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.232240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.989634 (E_RNA) where: Base-Base interactions energy: -585.327 where: short stacking energy: -227.949 Base-Backbone interact. energy: 1.542 local terms energy: -251.205358 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -72.530 Dist. restrs. and SS energy: 0.757 (S_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: 95 Temperature: 1.050000 Total energy: -822.419175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.419175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.235715 (E_RNA) where: Base-Base interactions energy: -580.026 where: short stacking energy: -234.842 Base-Backbone interact. energy: -0.382 local terms energy: -246.828012 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -68.597 Dist. restrs. and SS energy: 4.817 (S_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: -770.512622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.512622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.039667 (E_RNA) where: Base-Base interactions energy: -544.143 where: short stacking energy: -223.892 Base-Backbone interact. energy: -1.018 local terms energy: -225.878442 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -64.373 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -724.066322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.066322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.821319 (E_RNA) where: Base-Base interactions energy: -506.127 where: short stacking energy: -212.248 Base-Backbone interact. energy: -1.326 local terms energy: -217.368432 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -701.454597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.454597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.073696 (E_RNA) where: Base-Base interactions energy: -485.205 where: short stacking energy: -199.131 Base-Backbone interact. energy: -0.167 local terms energy: -216.701115 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -709.207304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.207304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.600101 (E_RNA) where: Base-Base interactions energy: -484.524 where: short stacking energy: -192.794 Base-Backbone interact. energy: 1.567 local terms energy: -228.642602 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -61.303 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -663.252490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.252490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.750484 (E_RNA) where: Base-Base interactions energy: -461.389 where: short stacking energy: -175.914 Base-Backbone interact. energy: 0.218 local terms energy: -202.580250 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -636.632007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.632007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.159410 (E_RNA) where: Base-Base interactions energy: -448.816 where: short stacking energy: -172.851 Base-Backbone interact. energy: -1.978 local terms energy: -186.365287 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.527 (S_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: 96 Temperature: 0.900000 Total energy: -875.646171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.646171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.857631 (E_RNA) where: Base-Base interactions energy: -613.897 where: short stacking energy: -237.717 Base-Backbone interact. energy: -0.984 local terms energy: -261.976792 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -851.090616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.090616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.430529 (E_RNA) where: Base-Base interactions energy: -592.082 where: short stacking energy: -243.423 Base-Backbone interact. energy: -0.647 local terms energy: -258.701283 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -74.079 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -830.884618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.884618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.062622 (E_RNA) where: Base-Base interactions energy: -593.850 where: short stacking energy: -255.200 Base-Backbone interact. energy: 0.371 local terms energy: -243.583526 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 6.178 (S_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: 96 Temperature: 1.050000 Total energy: -821.139444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.139444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.175596 (E_RNA) where: Base-Base interactions energy: -576.186 where: short stacking energy: -236.120 Base-Backbone interact. energy: -1.638 local terms energy: -244.351691 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -72.862 Dist. restrs. and SS energy: 1.036 (S_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: -781.998855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.998855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.376579 (E_RNA) where: Base-Base interactions energy: -553.088 where: short stacking energy: -219.488 Base-Backbone interact. energy: 1.074 local terms energy: -230.362526 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -63.753 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -721.776353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.776353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.534385 (E_RNA) where: Base-Base interactions energy: -503.301 where: short stacking energy: -220.546 Base-Backbone interact. energy: 1.803 local terms energy: -221.036535 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -716.989667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.989667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.511545 (E_RNA) where: Base-Base interactions energy: -506.333 where: short stacking energy: -211.186 Base-Backbone interact. energy: 1.739 local terms energy: -212.917500 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -684.712465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.712465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.678698 (E_RNA) where: Base-Base interactions energy: -476.554 where: short stacking energy: -201.615 Base-Backbone interact. energy: -1.369 local terms energy: -207.755781 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -660.411891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.411891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.660678 (E_RNA) where: Base-Base interactions energy: -457.846 where: short stacking energy: -191.786 Base-Backbone interact. energy: 0.453 local terms energy: -204.267198 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -640.960509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.960509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.359810 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -178.928 Base-Backbone interact. energy: -1.552 local terms energy: -213.033538 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.399 (S_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: 97 Temperature: 0.900000 Total energy: -875.586915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.586915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.956560 (E_RNA) where: Base-Base interactions energy: -631.781 where: short stacking energy: -232.927 Base-Backbone interact. energy: -1.506 local terms energy: -242.669145 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -66.578 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -862.734095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.734095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.222167 (E_RNA) where: Base-Base interactions energy: -616.538 where: short stacking energy: -255.615 Base-Backbone interact. energy: -2.036 local terms energy: -244.648173 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -77.569 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -822.070404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.070404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.214511 (E_RNA) where: Base-Base interactions energy: -580.950 where: short stacking energy: -228.261 Base-Backbone interact. energy: 0.520 local terms energy: -247.785335 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -66.662 Dist. restrs. and SS energy: 6.144 (S_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: -804.337320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.337320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.569796 (E_RNA) where: Base-Base interactions energy: -565.652 where: short stacking energy: -235.947 Base-Backbone interact. energy: -0.591 local terms energy: -238.326952 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -68.191 Dist. restrs. and SS energy: 0.232 (S_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: 97 Temperature: 1.100000 Total energy: -804.860080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.860080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.178522 (E_RNA) where: Base-Base interactions energy: -583.475 where: short stacking energy: -219.334 Base-Backbone interact. energy: -1.007 local terms energy: -220.696110 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. 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: -737.950823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.950823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.374718 (E_RNA) where: Base-Base interactions energy: -506.180 where: short stacking energy: -217.733 Base-Backbone interact. energy: 0.645 local terms energy: -233.838806 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -695.064239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.064239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.327040 (E_RNA) where: Base-Base interactions energy: -481.166 where: short stacking energy: -198.557 Base-Backbone interact. energy: -0.868 local terms energy: -213.293611 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.263 (S_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: 97 Temperature: 1.250000 Total energy: -684.622251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.622251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.090645 (E_RNA) where: Base-Base interactions energy: -490.420 where: short stacking energy: -209.235 Base-Backbone interact. energy: 0.962 local terms energy: -196.632656 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -59.648 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -665.068587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.068587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.851290 (E_RNA) where: Base-Base interactions energy: -468.408 where: short stacking energy: -185.739 Base-Backbone interact. energy: -0.316 local terms energy: -197.127710 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -599.849332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.849332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.468974 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -177.658 Base-Backbone interact. energy: -0.105 local terms energy: -184.766158 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -893.561226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.561226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.533890 (E_RNA) where: Base-Base interactions energy: -635.796 where: short stacking energy: -249.642 Base-Backbone interact. energy: -0.072 local terms energy: -258.665796 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -66.664 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -868.430158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.430158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.687703 (E_RNA) where: Base-Base interactions energy: -613.760 where: short stacking energy: -250.816 Base-Backbone interact. energy: 0.757 local terms energy: -255.685260 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -66.895 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -800.432624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.432624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.623613 (E_RNA) where: Base-Base interactions energy: -566.678 where: short stacking energy: -232.803 Base-Backbone interact. energy: -1.840 local terms energy: -232.105549 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -68.825 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -814.214817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.214817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.930767 (E_RNA) where: Base-Base interactions energy: -569.802 where: short stacking energy: -225.370 Base-Backbone interact. energy: -0.702 local terms energy: -249.427106 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. 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: -741.632503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.632503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.044458 (E_RNA) where: Base-Base interactions energy: -509.045 where: short stacking energy: -219.923 Base-Backbone interact. energy: -0.361 local terms energy: -232.638310 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -791.428174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.428174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.938959 (E_RNA) where: Base-Base interactions energy: -575.873 where: short stacking energy: -218.531 Base-Backbone interact. energy: 1.405 local terms energy: -217.470597 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -692.059309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.059309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.074658 (E_RNA) where: Base-Base interactions energy: -461.485 where: short stacking energy: -193.372 Base-Backbone interact. energy: -1.244 local terms energy: -230.345748 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -662.017002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.017002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.308043 (E_RNA) where: Base-Base interactions energy: -474.091 where: short stacking energy: -203.128 Base-Backbone interact. energy: 0.592 local terms energy: -188.809929 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.291 (S_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: 98 Temperature: 1.300000 Total energy: -644.764648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.764648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.735527 (E_RNA) where: Base-Base interactions energy: -458.526 where: short stacking energy: -194.937 Base-Backbone interact. energy: 0.235 local terms energy: -187.444047 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -656.255608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.255608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.027467 (E_RNA) where: Base-Base interactions energy: -458.873 where: short stacking energy: -180.752 Base-Backbone interact. energy: -0.733 local terms energy: -197.421347 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -892.457218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.457218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.330124 (E_RNA) where: Base-Base interactions energy: -625.621 where: short stacking energy: -255.570 Base-Backbone interact. energy: -0.420 local terms energy: -267.289123 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -74.743 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -850.297938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.297938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.626603 (E_RNA) where: Base-Base interactions energy: -605.848 where: short stacking energy: -246.290 Base-Backbone interact. energy: -0.751 local terms energy: -244.027917 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -68.286 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -806.283740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.283740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.964549 (E_RNA) where: Base-Base interactions energy: -553.035 where: short stacking energy: -228.842 Base-Backbone interact. energy: -0.623 local terms energy: -253.306754 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: 0.681 (S_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: 99 Temperature: 1.050000 Total energy: -817.325790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.325790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.824776 (E_RNA) where: Base-Base interactions energy: -570.737 where: short stacking energy: -237.882 Base-Backbone interact. energy: -0.991 local terms energy: -250.097115 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -67.502 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -762.479122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.479122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.880511 (E_RNA) where: Base-Base interactions energy: -542.958 where: short stacking energy: -220.998 Base-Backbone interact. energy: 2.961 local terms energy: -222.883992 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -788.178578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.178578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.558146 (E_RNA) where: Base-Base interactions energy: -561.849 where: short stacking energy: -238.044 Base-Backbone interact. energy: -3.005 local terms energy: -223.703922 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -58.664 Dist. restrs. and SS energy: 0.380 (S_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: 99 Temperature: 1.200000 Total energy: -688.507469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.507469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.874697 (E_RNA) where: Base-Base interactions energy: -471.914 where: short stacking energy: -192.553 Base-Backbone interact. energy: -0.381 local terms energy: -216.580001 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -664.909348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.909348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.818290 (E_RNA) where: Base-Base interactions energy: -474.797 where: short stacking energy: -187.428 Base-Backbone interact. energy: 1.269 local terms energy: -192.290065 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -638.397489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.397489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.964502 (E_RNA) where: Base-Base interactions energy: -438.543 where: short stacking energy: -172.288 Base-Backbone interact. energy: 0.544 local terms energy: -200.964961 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -639.678267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.678267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.837067 (E_RNA) where: Base-Base interactions energy: -449.867 where: short stacking energy: -185.354 Base-Backbone interact. energy: -0.041 local terms energy: -190.929968 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 1.159 (S_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: 100 Temperature: 0.900000 Total energy: -887.791489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.791489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.513103 (E_RNA) where: Base-Base interactions energy: -629.359 where: short stacking energy: -252.400 Base-Backbone interact. energy: -1.240 local terms energy: -257.913744 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -70.127 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -844.099351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.099351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.222811 (E_RNA) where: Base-Base interactions energy: -613.492 where: short stacking energy: -254.550 Base-Backbone interact. energy: -1.402 local terms energy: -229.329190 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -67.721 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -837.262816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.262816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.156190 (E_RNA) where: Base-Base interactions energy: -583.948 where: short stacking energy: -246.761 Base-Backbone interact. energy: -1.565 local terms energy: -257.643394 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -71.081 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -816.219352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.219352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.438117 (E_RNA) where: Base-Base interactions energy: -563.875 where: short stacking energy: -240.724 Base-Backbone interact. energy: -0.539 local terms energy: -252.024596 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -775.499698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.499698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.038749 (E_RNA) where: Base-Base interactions energy: -539.601 where: short stacking energy: -225.069 Base-Backbone interact. energy: -0.594 local terms energy: -235.843509 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -794.507178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.507178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.068866 (E_RNA) where: Base-Base interactions energy: -579.490 where: short stacking energy: -210.887 Base-Backbone interact. energy: 0.170 local terms energy: -215.748371 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -702.230126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.230126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.862130 (E_RNA) where: Base-Base interactions energy: -490.537 where: short stacking energy: -205.792 Base-Backbone interact. energy: -1.624 local terms energy: -210.700819 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 0.632 (S_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: 100 Temperature: 1.250000 Total energy: -683.397045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.397045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.662823 (E_RNA) where: Base-Base interactions energy: -472.215 where: short stacking energy: -183.278 Base-Backbone interact. energy: -0.545 local terms energy: -210.903148 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -662.675208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.675208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.370682 (E_RNA) where: Base-Base interactions energy: -485.301 where: short stacking energy: -197.549 Base-Backbone interact. energy: 2.416 local terms energy: -180.485842 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -54.380 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -613.666728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.666728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.763965 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -180.214 Base-Backbone interact. energy: 4.330 local terms energy: -188.710666 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 1.097 (S_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: 101 Temperature: 0.900000 Total energy: -904.537754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.537754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.791436 (E_RNA) where: Base-Base interactions energy: -641.266 where: short stacking energy: -247.526 Base-Backbone interact. energy: -1.137 local terms energy: -262.387945 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -70.241 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -837.491327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.491327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.936355 (E_RNA) where: Base-Base interactions energy: -578.426 where: short stacking energy: -242.522 Base-Backbone interact. energy: -1.805 local terms energy: -263.705472 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -69.325 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -819.135721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.135721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.301103 (E_RNA) where: Base-Base interactions energy: -575.800 where: short stacking energy: -224.516 Base-Backbone interact. energy: -1.622 local terms energy: -241.879283 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -64.155 Dist. restrs. and SS energy: 0.165 (S_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: 101 Temperature: 1.050000 Total energy: -813.133727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.133727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.914825 (E_RNA) where: Base-Base interactions energy: -562.361 where: short stacking energy: -234.888 Base-Backbone interact. energy: -0.922 local terms energy: -250.631812 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -67.132 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -771.964551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.964551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.098303 (E_RNA) where: Base-Base interactions energy: -537.235 where: short stacking energy: -227.438 Base-Backbone interact. energy: -1.511 local terms energy: -234.352810 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -64.288 Dist. restrs. and SS energy: 1.134 (S_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: 101 Temperature: 1.150000 Total energy: -777.979653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.979653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.710535 (E_RNA) where: Base-Base interactions energy: -557.526 where: short stacking energy: -208.454 Base-Backbone interact. energy: -0.993 local terms energy: -220.192093 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -700.837142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.837142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.451983 (E_RNA) where: Base-Base interactions energy: -486.053 where: short stacking energy: -203.339 Base-Backbone interact. energy: 0.158 local terms energy: -216.557229 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -52.805 Dist. restrs. and SS energy: 1.615 (S_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: 101 Temperature: 1.250000 Total energy: -695.283631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.283631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.518614 (E_RNA) where: Base-Base interactions energy: -471.485 where: short stacking energy: -186.660 Base-Backbone interact. energy: -0.276 local terms energy: -224.758168 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. 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: -656.950612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.950612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.991382 (E_RNA) where: Base-Base interactions energy: -463.719 where: short stacking energy: -195.094 Base-Backbone interact. energy: -0.630 local terms energy: -193.642516 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -613.594635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.594635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.851513 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -160.087 Base-Backbone interact. energy: 0.770 local terms energy: -195.677644 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.257 (S_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: 102 Temperature: 0.900000 Total energy: -887.528694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.528694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.945182 (E_RNA) where: Base-Base interactions energy: -634.608 where: short stacking energy: -245.103 Base-Backbone interact. energy: -0.816 local terms energy: -252.521642 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -73.136 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -858.019816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.019816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.564561 (E_RNA) where: Base-Base interactions energy: -612.917 where: short stacking energy: -249.544 Base-Backbone interact. energy: 2.642 local terms energy: -253.289451 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -70.925 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -822.141335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.141335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.528141 (E_RNA) where: Base-Base interactions energy: -586.430 where: short stacking energy: -236.687 Base-Backbone interact. energy: -0.782 local terms energy: -235.316067 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -64.121 Dist. restrs. and SS energy: 0.387 (S_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: 102 Temperature: 1.050000 Total energy: -790.751270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.751270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.207044 (E_RNA) where: Base-Base interactions energy: -549.432 where: short stacking energy: -224.149 Base-Backbone interact. energy: -0.877 local terms energy: -240.897563 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -65.576 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -762.143233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.143233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.488474 (E_RNA) where: Base-Base interactions energy: -536.212 where: short stacking energy: -222.887 Base-Backbone interact. energy: -1.090 local terms energy: -225.187103 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -66.889 Dist. restrs. and SS energy: 0.345 (S_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: 102 Temperature: 1.150000 Total energy: -785.843083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.843083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.564153 (E_RNA) where: Base-Base interactions energy: -557.260 where: short stacking energy: -221.800 Base-Backbone interact. energy: -1.195 local terms energy: -228.109742 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -690.970364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.970364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.049865 (E_RNA) where: Base-Base interactions energy: -467.436 where: short stacking energy: -217.338 Base-Backbone interact. energy: -2.536 local terms energy: -222.077236 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -57.707 Dist. restrs. and SS energy: 1.080 (S_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: 102 Temperature: 1.250000 Total energy: -694.477474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.477474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.470501 (E_RNA) where: Base-Base interactions energy: -491.173 where: short stacking energy: -216.358 Base-Backbone interact. energy: -1.411 local terms energy: -202.886524 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -656.167148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.167148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.011186 (E_RNA) where: Base-Base interactions energy: -457.112 where: short stacking energy: -175.246 Base-Backbone interact. energy: -1.235 local terms energy: -198.664053 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. 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: -639.902487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.902487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.720985 (E_RNA) where: Base-Base interactions energy: -443.988 where: short stacking energy: -181.124 Base-Backbone interact. energy: 1.374 local terms energy: -198.106555 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.818 (S_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: 103 Temperature: 0.900000 Total energy: -893.383895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.383895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.990729 (E_RNA) where: Base-Base interactions energy: -631.529 where: short stacking energy: -262.442 Base-Backbone interact. energy: -1.438 local terms energy: -261.023876 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -69.634 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -840.576608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.576608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.013023 (E_RNA) where: Base-Base interactions energy: -581.338 where: short stacking energy: -236.339 Base-Backbone interact. energy: -1.991 local terms energy: -262.683705 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -820.292743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.292743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.751153 (E_RNA) where: Base-Base interactions energy: -580.471 where: short stacking energy: -227.135 Base-Backbone interact. energy: -2.158 local terms energy: -238.122199 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -61.382 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -769.895726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.895726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.015125 (E_RNA) where: Base-Base interactions energy: -552.659 where: short stacking energy: -220.183 Base-Backbone interact. energy: 0.936 local terms energy: -218.292806 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -64.900 Dist. restrs. and SS energy: 0.119 (S_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: 103 Temperature: 1.100000 Total energy: -763.306767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.306767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.162824 (E_RNA) where: Base-Base interactions energy: -523.666 where: short stacking energy: -228.463 Base-Backbone interact. energy: -0.282 local terms energy: -240.214582 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -762.424808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.424808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.736104 (E_RNA) where: Base-Base interactions energy: -554.947 where: short stacking energy: -207.606 Base-Backbone interact. energy: -1.063 local terms energy: -206.726087 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -730.499982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.499982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.833954 (E_RNA) where: Base-Base interactions energy: -514.894 where: short stacking energy: -212.308 Base-Backbone interact. energy: 1.038 local terms energy: -216.978343 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: 0.334 (S_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: 103 Temperature: 1.250000 Total energy: -667.962067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.962067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.497458 (E_RNA) where: Base-Base interactions energy: -447.069 where: short stacking energy: -180.907 Base-Backbone interact. energy: 5.230 local terms energy: -226.658747 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -53.661 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -669.817527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.817527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.754869 (E_RNA) where: Base-Base interactions energy: -461.455 where: short stacking energy: -193.505 Base-Backbone interact. energy: -0.976 local terms energy: -208.323600 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -54.910 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. 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: -636.671683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.671683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.109396 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.706 local terms energy: -196.025293 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.438 (S_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: 104 Temperature: 0.900000 Total energy: -891.143701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.143701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.510308 (E_RNA) where: Base-Base interactions energy: -630.519 where: short stacking energy: -260.337 Base-Backbone interact. energy: -1.439 local terms energy: -259.551330 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -71.344 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -845.678996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.678996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.291863 (E_RNA) where: Base-Base interactions energy: -598.725 where: short stacking energy: -234.453 Base-Backbone interact. energy: -1.065 local terms energy: -250.502683 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -68.754 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -802.801939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.801939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.020370 (E_RNA) where: Base-Base interactions energy: -547.950 where: short stacking energy: -220.932 Base-Backbone interact. energy: -1.252 local terms energy: -253.818839 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -62.981 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -808.275615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.275615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.604007 (E_RNA) where: Base-Base interactions energy: -583.326 where: short stacking energy: -239.594 Base-Backbone interact. energy: -1.265 local terms energy: -224.013035 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -64.752 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -791.238526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.238526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.836376 (E_RNA) where: Base-Base interactions energy: -547.865 where: short stacking energy: -216.500 Base-Backbone interact. energy: 1.502 local terms energy: -245.473819 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: 0.598 (S_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: 104 Temperature: 1.150000 Total energy: -743.740094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.740094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.153728 (E_RNA) where: Base-Base interactions energy: -508.242 where: short stacking energy: -206.711 Base-Backbone interact. energy: -0.690 local terms energy: -235.222193 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -62.950 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -729.882314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.882314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.696335 (E_RNA) where: Base-Base interactions energy: -506.125 where: short stacking energy: -202.674 Base-Backbone interact. energy: 2.503 local terms energy: -227.074603 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -44.460 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.814 (S_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: 104 Temperature: 1.250000 Total energy: -696.567618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.567618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.041277 (E_RNA) where: Base-Base interactions energy: -476.754 where: short stacking energy: -199.038 Base-Backbone interact. energy: 0.781 local terms energy: -221.068303 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. 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: -641.409540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.409540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.685072 (E_RNA) where: Base-Base interactions energy: -460.751 where: short stacking energy: -176.599 Base-Backbone interact. energy: -1.078 local terms energy: -179.856571 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -648.074814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.074814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.543118 (E_RNA) where: Base-Base interactions energy: -457.830 where: short stacking energy: -180.446 Base-Backbone interact. energy: -1.461 local terms energy: -189.252448 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.468 (S_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: 105 Temperature: 0.900000 Total energy: -881.133009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.133009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.326010 (E_RNA) where: Base-Base interactions energy: -624.486 where: short stacking energy: -255.254 Base-Backbone interact. energy: -1.545 local terms energy: -255.294667 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -69.697 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -834.363585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.363585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.251504 (E_RNA) where: Base-Base interactions energy: -594.292 where: short stacking energy: -234.643 Base-Backbone interact. energy: -0.206 local terms energy: -245.753618 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -72.946 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -804.009541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.009541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.210826 (E_RNA) where: Base-Base interactions energy: -572.236 where: short stacking energy: -228.842 Base-Backbone interact. energy: -1.132 local terms energy: -230.842831 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -59.682 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -805.902985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.902985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.926030 (E_RNA) where: Base-Base interactions energy: -568.605 where: short stacking energy: -242.127 Base-Backbone interact. energy: 0.174 local terms energy: -238.494495 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -799.415466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.415466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.856378 (E_RNA) where: Base-Base interactions energy: -578.771 where: short stacking energy: -222.573 Base-Backbone interact. energy: -0.630 local terms energy: -220.455274 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -56.302 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -728.487021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.487021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.952438 (E_RNA) where: Base-Base interactions energy: -501.402 where: short stacking energy: -206.960 Base-Backbone interact. energy: 1.193 local terms energy: -228.743526 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.465 (S_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: 105 Temperature: 1.200000 Total energy: -729.180323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.180323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.634035 (E_RNA) where: Base-Base interactions energy: -514.567 where: short stacking energy: -222.623 Base-Backbone interact. energy: -1.768 local terms energy: -214.299163 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -58.678 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -670.750212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.750212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.494368 (E_RNA) where: Base-Base interactions energy: -479.684 where: short stacking energy: -209.249 Base-Backbone interact. energy: 0.791 local terms energy: -192.601620 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -623.463330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.463330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.433570 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -167.517 Base-Backbone interact. energy: -1.587 local terms energy: -203.247561 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -640.862165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.862165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.156085 (E_RNA) where: Base-Base interactions energy: -437.567 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.839 local terms energy: -202.750447 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.294 (S_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: 106 Temperature: 0.900000 Total energy: -884.420099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.420099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.730994 (E_RNA) where: Base-Base interactions energy: -621.023 where: short stacking energy: -247.414 Base-Backbone interact. energy: -2.660 local terms energy: -261.047638 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -71.544 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -850.918882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.918882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.427032 (E_RNA) where: Base-Base interactions energy: -603.159 where: short stacking energy: -236.604 Base-Backbone interact. energy: -1.145 local terms energy: -253.123317 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -812.097275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.097275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.325368 (E_RNA) where: Base-Base interactions energy: -572.938 where: short stacking energy: -226.498 Base-Backbone interact. energy: -1.187 local terms energy: -238.201028 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -59.103 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -783.589744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.589744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.108722 (E_RNA) where: Base-Base interactions energy: -551.438 where: short stacking energy: -230.553 Base-Backbone interact. energy: -2.183 local terms energy: -230.488073 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -67.091 Dist. restrs. and SS energy: 0.519 (S_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: 106 Temperature: 1.100000 Total energy: -795.634024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.634024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.378843 (E_RNA) where: Base-Base interactions energy: -563.888 where: short stacking energy: -224.817 Base-Backbone interact. energy: 0.014 local terms energy: -232.504680 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -59.960 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -738.759515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.759515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.086920 (E_RNA) where: Base-Base interactions energy: -495.491 where: short stacking energy: -198.323 Base-Backbone interact. energy: -0.332 local terms energy: -243.263660 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -62.441 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -700.022487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.022487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.650858 (E_RNA) where: Base-Base interactions energy: -483.974 where: short stacking energy: -201.957 Base-Backbone interact. energy: 0.049 local terms energy: -216.725653 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -690.454930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.454930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.865772 (E_RNA) where: Base-Base interactions energy: -480.584 where: short stacking energy: -194.878 Base-Backbone interact. energy: -0.765 local terms energy: -209.516553 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -57.427 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -658.109997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.109997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.619053 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -180.653 Base-Backbone interact. energy: -0.531 local terms energy: -208.987483 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -631.856112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.856112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.348373 (E_RNA) where: Base-Base interactions energy: -446.537 where: short stacking energy: -177.385 Base-Backbone interact. energy: -3.242 local terms energy: -183.568956 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 1.492 (S_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: 107 Temperature: 0.900000 Total energy: -881.997967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.997967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.622739 (E_RNA) where: Base-Base interactions energy: -611.199 where: short stacking energy: -249.079 Base-Backbone interact. energy: -2.095 local terms energy: -269.328782 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -44.865 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -836.893193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.893193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.153463 (E_RNA) where: Base-Base interactions energy: -576.998 where: short stacking energy: -234.090 Base-Backbone interact. energy: -0.554 local terms energy: -264.601363 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -70.796 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -826.454222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.454222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.708125 (E_RNA) where: Base-Base interactions energy: -589.201 where: short stacking energy: -237.347 Base-Backbone interact. energy: 0.098 local terms energy: -237.605430 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -62.526 Dist. restrs. and SS energy: 0.254 (S_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: 107 Temperature: 1.050000 Total energy: -833.370903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.370903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.609288 (E_RNA) where: Base-Base interactions energy: -583.830 where: short stacking energy: -235.030 Base-Backbone interact. energy: -0.646 local terms energy: -249.133850 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -774.079965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.079965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.253688 (E_RNA) where: Base-Base interactions energy: -528.543 where: short stacking energy: -220.823 Base-Backbone interact. energy: -0.781 local terms energy: -244.929330 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -64.752 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. 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: -728.816162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.816162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.268016 (E_RNA) where: Base-Base interactions energy: -512.527 where: short stacking energy: -221.979 Base-Backbone interact. energy: -0.987 local terms energy: -218.754095 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -729.668583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.668583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.843822 (E_RNA) where: Base-Base interactions energy: -505.870 where: short stacking energy: -223.717 Base-Backbone interact. energy: -0.913 local terms energy: -224.061430 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -659.144872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.144872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.044488 (E_RNA) where: Base-Base interactions energy: -453.787 where: short stacking energy: -184.414 Base-Backbone interact. energy: 0.638 local terms energy: -206.896089 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -54.845 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -619.085450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.085450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.738906 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -171.479 Base-Backbone interact. energy: 0.266 local terms energy: -188.858137 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -651.416867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.416867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.076815 (E_RNA) where: Base-Base interactions energy: -459.355 where: short stacking energy: -178.472 Base-Backbone interact. energy: 2.704 local terms energy: -195.425372 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -54.249 Dist. restrs. and SS energy: 0.660 (S_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: 108 Temperature: 0.900000 Total energy: -878.178408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.178408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.559393 (E_RNA) where: Base-Base interactions energy: -624.227 where: short stacking energy: -251.838 Base-Backbone interact. energy: -1.596 local terms energy: -252.737043 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -65.873 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -844.872905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.872905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.581553 (E_RNA) where: Base-Base interactions energy: -605.861 where: short stacking energy: -249.869 Base-Backbone interact. energy: -0.978 local terms energy: -242.742645 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -68.834 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -821.434405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.434405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.626711 (E_RNA) where: Base-Base interactions energy: -579.262 where: short stacking energy: -239.879 Base-Backbone interact. energy: 3.350 local terms energy: -245.714283 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -821.169483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.169483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.312108 (E_RNA) where: Base-Base interactions energy: -579.016 where: short stacking energy: -248.320 Base-Backbone interact. energy: -0.786 local terms energy: -241.510523 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -66.931 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -783.304998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.304998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.043464 (E_RNA) where: Base-Base interactions energy: -545.774 where: short stacking energy: -217.294 Base-Backbone interact. energy: -1.194 local terms energy: -237.075481 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -63.575 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. 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: -739.972774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.972774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.722404 (E_RNA) where: Base-Base interactions energy: -514.226 where: short stacking energy: -220.511 Base-Backbone interact. energy: -0.507 local terms energy: -225.989552 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -60.217 Dist. restrs. and SS energy: 0.750 (S_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: 108 Temperature: 1.200000 Total energy: -691.997843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.997843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.917466 (E_RNA) where: Base-Base interactions energy: -480.650 where: short stacking energy: -197.785 Base-Backbone interact. energy: 0.202 local terms energy: -212.469296 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -730.365333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.365333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.208062 (E_RNA) where: Base-Base interactions energy: -514.093 where: short stacking energy: -212.687 Base-Backbone interact. energy: -0.526 local terms energy: -216.588294 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -666.938898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.938898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.107347 (E_RNA) where: Base-Base interactions energy: -483.080 where: short stacking energy: -189.494 Base-Backbone interact. energy: 1.222 local terms energy: -185.248501 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -628.810961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.810961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.719740 (E_RNA) where: Base-Base interactions energy: -443.327 where: short stacking energy: -182.699 Base-Backbone interact. energy: -1.618 local terms energy: -184.774586 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.909 (S_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: 109 Temperature: 0.900000 Total energy: -877.240652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.240652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.003460 (E_RNA) where: Base-Base interactions energy: -613.808 where: short stacking energy: -263.841 Base-Backbone interact. energy: -1.035 local terms energy: -263.160393 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -838.847800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.847800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.451738 (E_RNA) where: Base-Base interactions energy: -591.668 where: short stacking energy: -238.820 Base-Backbone interact. energy: 0.306 local terms energy: -253.089972 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -840.346391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.346391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.153904 (E_RNA) where: Base-Base interactions energy: -593.774 where: short stacking energy: -236.417 Base-Backbone interact. energy: -0.694 local terms energy: -246.685953 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -71.018 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -809.844180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.844180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.382861 (E_RNA) where: Base-Base interactions energy: -565.348 where: short stacking energy: -235.706 Base-Backbone interact. energy: -1.185 local terms energy: -243.849574 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -765.369719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.369719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.793094 (E_RNA) where: Base-Base interactions energy: -525.659 where: short stacking energy: -217.812 Base-Backbone interact. energy: 0.168 local terms energy: -240.302132 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -62.892 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -703.133283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.133283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.580289 (E_RNA) where: Base-Base interactions energy: -497.261 where: short stacking energy: -194.764 Base-Backbone interact. energy: -1.133 local terms energy: -205.186834 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. 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: -719.713436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.713436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.676184 (E_RNA) where: Base-Base interactions energy: -511.896 where: short stacking energy: -217.652 Base-Backbone interact. energy: 1.019 local terms energy: -209.798821 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -59.741 Dist. restrs. and SS energy: 0.963 (S_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: -673.952232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.952232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.917756 (E_RNA) where: Base-Base interactions energy: -471.031 where: short stacking energy: -204.473 Base-Backbone interact. energy: -1.137 local terms energy: -202.749856 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -659.352662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.352662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.056782 (E_RNA) where: Base-Base interactions energy: -465.894 where: short stacking energy: -187.779 Base-Backbone interact. energy: 1.490 local terms energy: -195.652786 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -628.157681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.157681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.947451 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -176.313 Base-Backbone interact. energy: -0.097 local terms energy: -191.002233 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.790 (S_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: 110 Temperature: 0.900000 Total energy: -875.065185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.065185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.785645 (E_RNA) where: Base-Base interactions energy: -613.956 where: short stacking energy: -259.613 Base-Backbone interact. energy: 2.121 local terms energy: -263.950587 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -838.221881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.221881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.843006 (E_RNA) where: Base-Base interactions energy: -584.682 where: short stacking energy: -246.362 Base-Backbone interact. energy: -0.679 local terms energy: -258.482765 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -71.325 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -839.084021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.084021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.307319 (E_RNA) where: Base-Base interactions energy: -596.115 where: short stacking energy: -242.186 Base-Backbone interact. energy: -2.015 local terms energy: -241.177345 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -65.562 Dist. restrs. and SS energy: 0.223 (S_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: 110 Temperature: 1.050000 Total energy: -822.453807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.453807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.741384 (E_RNA) where: Base-Base interactions energy: -583.413 where: short stacking energy: -234.812 Base-Backbone interact. energy: 0.236 local terms energy: -239.564383 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -777.676658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.676658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.277183 (E_RNA) where: Base-Base interactions energy: -533.389 where: short stacking energy: -214.483 Base-Backbone interact. energy: -0.677 local terms energy: -244.211103 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -60.005 Dist. restrs. and SS energy: 0.601 (S_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: 110 Temperature: 1.150000 Total energy: -727.744291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.744291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.700641 (E_RNA) where: Base-Base interactions energy: -499.214 where: short stacking energy: -202.657 Base-Backbone interact. energy: -1.763 local terms energy: -227.722821 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 0.956 (S_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: 110 Temperature: 1.200000 Total energy: -714.561418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.561418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.900632 (E_RNA) where: Base-Base interactions energy: -504.388 where: short stacking energy: -210.732 Base-Backbone interact. energy: -1.148 local terms energy: -209.365158 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.339 (S_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: 110 Temperature: 1.250000 Total energy: -683.209925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.209925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.674461 (E_RNA) where: Base-Base interactions energy: -475.979 where: short stacking energy: -204.158 Base-Backbone interact. energy: -0.167 local terms energy: -209.529311 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -648.205119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.205119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.278791 (E_RNA) where: Base-Base interactions energy: -475.598 where: short stacking energy: -189.317 Base-Backbone interact. energy: 0.650 local terms energy: -174.330771 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -652.480648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.480648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.542246 (E_RNA) where: Base-Base interactions energy: -464.065 where: short stacking energy: -182.433 Base-Backbone interact. energy: 1.024 local terms energy: -190.501476 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 1.062 (S_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: 111 Temperature: 0.900000 Total energy: -858.549856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.549856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.116042 (E_RNA) where: Base-Base interactions energy: -605.531 where: short stacking energy: -251.886 Base-Backbone interact. energy: 0.146 local terms energy: -253.730468 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -72.757 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -843.476653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.476653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.754548 (E_RNA) where: Base-Base interactions energy: -576.775 where: short stacking energy: -243.966 Base-Backbone interact. energy: 1.216 local terms energy: -268.195963 where: bonds (distance) C4'-P energy: -50.402 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -68.871 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -824.104123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.104123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.391390 (E_RNA) where: Base-Base interactions energy: -569.747 where: short stacking energy: -237.822 Base-Backbone interact. energy: -0.942 local terms energy: -258.702545 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: 5.287 (S_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: 111 Temperature: 1.050000 Total energy: -841.965349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.965349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.499312 (E_RNA) where: Base-Base interactions energy: -596.792 where: short stacking energy: -237.259 Base-Backbone interact. energy: -0.206 local terms energy: -245.502134 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -63.323 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -791.699993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.699993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.992503 (E_RNA) where: Base-Base interactions energy: -556.466 where: short stacking energy: -229.829 Base-Backbone interact. energy: -2.294 local terms energy: -233.232323 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -68.193 Dist. restrs. and SS energy: 0.293 (S_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: 111 Temperature: 1.150000 Total energy: -733.608738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.608738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.216994 (E_RNA) where: Base-Base interactions energy: -483.070 where: short stacking energy: -201.808 Base-Backbone interact. energy: -1.052 local terms energy: -250.095385 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -64.045 Dist. restrs. and SS energy: 0.608 (S_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: 111 Temperature: 1.200000 Total energy: -714.399698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.399698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.039285 (E_RNA) where: Base-Base interactions energy: -501.160 where: short stacking energy: -195.490 Base-Backbone interact. energy: -1.024 local terms energy: -212.855060 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -702.481994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.481994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.874124 (E_RNA) where: Base-Base interactions energy: -489.785 where: short stacking energy: -191.662 Base-Backbone interact. energy: -0.451 local terms energy: -212.637729 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -54.704 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -656.200021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.200021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.507369 (E_RNA) where: Base-Base interactions energy: -462.102 where: short stacking energy: -195.758 Base-Backbone interact. energy: -2.069 local terms energy: -192.336202 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -660.862822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.862822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.347059 (E_RNA) where: Base-Base interactions energy: -465.293 where: short stacking energy: -197.642 Base-Backbone interact. energy: -0.133 local terms energy: -195.921355 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.484 (S_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: 112 Temperature: 0.900000 Total energy: -856.862218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.862218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.264993 (E_RNA) where: Base-Base interactions energy: -609.125 where: short stacking energy: -253.104 Base-Backbone interact. energy: -0.759 local terms energy: -247.381057 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -839.376236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.376236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.259399 (E_RNA) where: Base-Base interactions energy: -578.739 where: short stacking energy: -243.761 Base-Backbone interact. energy: 0.175 local terms energy: -261.694937 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -72.452 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -837.080817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.080817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.692076 (E_RNA) where: Base-Base interactions energy: -592.819 where: short stacking energy: -235.708 Base-Backbone interact. energy: -0.515 local terms energy: -244.357499 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -63.403 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -799.076910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.076910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.412292 (E_RNA) where: Base-Base interactions energy: -559.169 where: short stacking energy: -238.363 Base-Backbone interact. energy: 0.138 local terms energy: -245.381956 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -61.703 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -769.870622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.870622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.450981 (E_RNA) where: Base-Base interactions energy: -537.925 where: short stacking energy: -215.504 Base-Backbone interact. energy: -1.468 local terms energy: -231.057962 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: 0.580 (S_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: 112 Temperature: 1.150000 Total energy: -769.269869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.269869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.602587 (E_RNA) where: Base-Base interactions energy: -542.572 where: short stacking energy: -225.368 Base-Backbone interact. energy: -0.669 local terms energy: -226.361451 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -704.197986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.197986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.815291 (E_RNA) where: Base-Base interactions energy: -482.774 where: short stacking energy: -197.818 Base-Backbone interact. energy: 0.150 local terms energy: -222.190745 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -53.849 Dist. restrs. and SS energy: 0.617 (S_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: 112 Temperature: 1.250000 Total energy: -686.663395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.663395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.968659 (E_RNA) where: Base-Base interactions energy: -478.713 where: short stacking energy: -197.599 Base-Backbone interact. energy: -0.593 local terms energy: -207.662908 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -654.644143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.644143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.987587 (E_RNA) where: Base-Base interactions energy: -463.102 where: short stacking energy: -182.395 Base-Backbone interact. energy: -2.517 local terms energy: -189.368274 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -601.121112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.121112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.863022 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.801 local terms energy: -195.692205 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 1.742 (S_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: 113 Temperature: 0.900000 Total energy: -862.884459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.884459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.757758 (E_RNA) where: Base-Base interactions energy: -616.863 where: short stacking energy: -260.864 Base-Backbone interact. energy: -0.845 local terms energy: -246.049536 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -69.407 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -831.514716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.514716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.770014 (E_RNA) where: Base-Base interactions energy: -574.861 where: short stacking energy: -246.160 Base-Backbone interact. energy: -0.451 local terms energy: -256.458509 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -837.180446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.180446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.434653 (E_RNA) where: Base-Base interactions energy: -594.159 where: short stacking energy: -220.494 Base-Backbone interact. energy: 1.329 local terms energy: -244.605066 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -66.428 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -806.796565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.796565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.219344 (E_RNA) where: Base-Base interactions energy: -553.545 where: short stacking energy: -235.036 Base-Backbone interact. energy: -1.155 local terms energy: -256.519314 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -66.700 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -780.470071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.470071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.746560 (E_RNA) where: Base-Base interactions energy: -537.310 where: short stacking energy: -229.982 Base-Backbone interact. energy: -0.454 local terms energy: -242.982650 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -73.797 Dist. restrs. and SS energy: 0.276 (S_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: 113 Temperature: 1.150000 Total energy: -713.681446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.681446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.127052 (E_RNA) where: Base-Base interactions energy: -492.740 where: short stacking energy: -197.997 Base-Backbone interact. energy: -0.385 local terms energy: -221.001949 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -684.430911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.430911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.773990 (E_RNA) where: Base-Base interactions energy: -476.857 where: short stacking energy: -202.329 Base-Backbone interact. energy: -1.104 local terms energy: -206.813680 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -655.112201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.112201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.458934 (E_RNA) where: Base-Base interactions energy: -467.639 where: short stacking energy: -189.924 Base-Backbone interact. energy: 5.267 local terms energy: -193.086694 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -649.600599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.600599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.266873 (E_RNA) where: Base-Base interactions energy: -437.248 where: short stacking energy: -190.110 Base-Backbone interact. energy: 5.777 local terms energy: -219.795997 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -648.185651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.185651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.456596 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -180.625 Base-Backbone interact. energy: -0.815 local terms energy: -210.294563 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -850.695730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.695730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.124711 (E_RNA) where: Base-Base interactions energy: -584.540 where: short stacking energy: -249.350 Base-Backbone interact. energy: 0.496 local terms energy: -267.080605 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -72.102 Dist. restrs. and SS energy: 0.429 (S_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: 114 Temperature: 0.950000 Total energy: -850.736669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.736669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.953254 (E_RNA) where: Base-Base interactions energy: -586.310 where: short stacking energy: -249.326 Base-Backbone interact. energy: -0.319 local terms energy: -264.323883 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -66.097 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -832.046250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.046250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.351725 (E_RNA) where: Base-Base interactions energy: -584.671 where: short stacking energy: -239.595 Base-Backbone interact. energy: -1.215 local terms energy: -251.465940 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -71.730 Dist. restrs. and SS energy: 5.305 (S_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: 114 Temperature: 1.050000 Total energy: -801.583802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.583802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.228856 (E_RNA) where: Base-Base interactions energy: -566.434 where: short stacking energy: -230.212 Base-Backbone interact. energy: -0.304 local terms energy: -235.490498 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -61.122 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -768.985056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.985056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.806019 (E_RNA) where: Base-Base interactions energy: -545.037 where: short stacking energy: -232.302 Base-Backbone interact. energy: -1.486 local terms energy: -223.282594 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -61.855 Dist. restrs. and SS energy: 0.821 (S_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: 114 Temperature: 1.150000 Total energy: -734.638988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.638988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.969593 (E_RNA) where: Base-Base interactions energy: -511.763 where: short stacking energy: -202.574 Base-Backbone interact. energy: -0.789 local terms energy: -222.417163 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -679.429661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.429661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.586437 (E_RNA) where: Base-Base interactions energy: -479.664 where: short stacking energy: -192.407 Base-Backbone interact. energy: -0.171 local terms energy: -200.751469 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -718.640511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.640511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.875611 (E_RNA) where: Base-Base interactions energy: -521.737 where: short stacking energy: -215.583 Base-Backbone interact. energy: -0.474 local terms energy: -197.664388 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -56.586 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -643.083531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.083531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.684093 (E_RNA) where: Base-Base interactions energy: -429.105 where: short stacking energy: -174.707 Base-Backbone interact. energy: -1.042 local terms energy: -213.536852 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -652.512003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.512003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.744237 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -176.498 Base-Backbone interact. energy: 1.158 local terms energy: -204.801263 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -856.742846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.742846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.933186 (E_RNA) where: Base-Base interactions energy: -597.890 where: short stacking energy: -249.935 Base-Backbone interact. energy: -0.806 local terms energy: -258.237065 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -833.597421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.597421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.568033 (E_RNA) where: Base-Base interactions energy: -590.766 where: short stacking energy: -243.834 Base-Backbone interact. energy: -1.907 local terms energy: -247.895413 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: 6.971 (S_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: 115 Temperature: 1.000000 Total energy: -841.222816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.222816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.031474 (E_RNA) where: Base-Base interactions energy: -599.515 where: short stacking energy: -255.217 Base-Backbone interact. energy: 1.566 local terms energy: -244.082077 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -70.558 Dist. restrs. and SS energy: 0.809 (S_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: 115 Temperature: 1.050000 Total energy: -823.486391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.486391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.032492 (E_RNA) where: Base-Base interactions energy: -601.545 where: short stacking energy: -245.140 Base-Backbone interact. energy: 0.554 local terms energy: -223.040925 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -62.262 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -782.664354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.664354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.940683 (E_RNA) where: Base-Base interactions energy: -538.724 where: short stacking energy: -226.571 Base-Backbone interact. energy: -1.721 local terms energy: -242.496079 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -68.500 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -721.501953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.501953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.136049 (E_RNA) where: Base-Base interactions energy: -500.490 where: short stacking energy: -209.266 Base-Backbone interact. energy: -0.855 local terms energy: -220.790481 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -56.192 Dist. restrs. and SS energy: 0.634 (S_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: 115 Temperature: 1.200000 Total energy: -705.293422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.293422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.061880 (E_RNA) where: Base-Base interactions energy: -489.419 where: short stacking energy: -201.971 Base-Backbone interact. energy: -0.757 local terms energy: -215.885358 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -693.998040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.998040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.236376 (E_RNA) where: Base-Base interactions energy: -469.571 where: short stacking energy: -208.660 Base-Backbone interact. energy: -2.340 local terms energy: -223.325429 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -660.598852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.598852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.645527 (E_RNA) where: Base-Base interactions energy: -462.512 where: short stacking energy: -179.116 Base-Backbone interact. energy: 0.705 local terms energy: -199.838196 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -651.090340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.090340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.079753 (E_RNA) where: Base-Base interactions energy: -466.026 where: short stacking energy: -183.128 Base-Backbone interact. energy: -0.812 local terms energy: -185.241657 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -879.747973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.747973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.838800 (E_RNA) where: Base-Base interactions energy: -610.938 where: short stacking energy: -243.940 Base-Backbone interact. energy: -1.186 local terms energy: -267.714624 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -66.476 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -843.162683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.162683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.162938 (E_RNA) where: Base-Base interactions energy: -584.904 where: short stacking energy: -253.371 Base-Backbone interact. energy: -1.839 local terms energy: -261.420424 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -69.547 Dist. restrs. and SS energy: 5.000 (S_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: 116 Temperature: 1.000000 Total energy: -830.162730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.162730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.319126 (E_RNA) where: Base-Base interactions energy: -580.378 where: short stacking energy: -242.731 Base-Backbone interact. energy: 2.365 local terms energy: -252.305564 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: 0.156 (S_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: 116 Temperature: 1.050000 Total energy: -810.305273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.305273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.295484 (E_RNA) where: Base-Base interactions energy: -559.515 where: short stacking energy: -234.378 Base-Backbone interact. energy: -0.219 local terms energy: -251.561607 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -55.884 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -788.528435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.528435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.104141 (E_RNA) where: Base-Base interactions energy: -546.815 where: short stacking energy: -218.419 Base-Backbone interact. energy: -1.149 local terms energy: -241.140552 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -68.018 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -708.680523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.680523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.558500 (E_RNA) where: Base-Base interactions energy: -484.047 where: short stacking energy: -193.955 Base-Backbone interact. energy: -1.378 local terms energy: -224.133132 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.878 (S_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: 116 Temperature: 1.200000 Total energy: -727.977899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.977899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.691788 (E_RNA) where: Base-Base interactions energy: -505.867 where: short stacking energy: -212.638 Base-Backbone interact. energy: -0.395 local terms energy: -222.430416 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -62.095 Dist. restrs. and SS energy: 0.714 (S_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: 116 Temperature: 1.250000 Total energy: -698.090329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.090329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.594127 (E_RNA) where: Base-Base interactions energy: -487.786 where: short stacking energy: -210.854 Base-Backbone interact. energy: -1.604 local terms energy: -210.204629 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -668.480762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.480762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.113130 (E_RNA) where: Base-Base interactions energy: -462.090 where: short stacking energy: -195.453 Base-Backbone interact. energy: -2.371 local terms energy: -204.652667 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -614.166587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.166587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.741081 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -173.225 Base-Backbone interact. energy: -1.067 local terms energy: -184.555786 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -868.520979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.520979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.775624 (E_RNA) where: Base-Base interactions energy: -605.944 where: short stacking energy: -248.985 Base-Backbone interact. energy: 0.256 local terms energy: -263.087918 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -67.092 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -867.627913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.627913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.401443 (E_RNA) where: Base-Base interactions energy: -607.737 where: short stacking energy: -263.111 Base-Backbone interact. energy: -1.157 local terms energy: -263.506913 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -77.863 Dist. restrs. and SS energy: 4.774 (S_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: -821.153969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.153969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.527321 (E_RNA) where: Base-Base interactions energy: -580.628 where: short stacking energy: -242.674 Base-Backbone interact. energy: -0.831 local terms energy: -242.068546 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -784.630599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.630599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.133976 (E_RNA) where: Base-Base interactions energy: -547.857 where: short stacking energy: -235.264 Base-Backbone interact. energy: 0.117 local terms energy: -237.393727 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -66.554 Dist. restrs. and SS energy: 0.503 (S_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: 117 Temperature: 1.100000 Total energy: -781.286770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.286770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.782493 (E_RNA) where: Base-Base interactions energy: -562.535 where: short stacking energy: -222.131 Base-Backbone interact. energy: -0.992 local terms energy: -218.255682 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -63.320 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -741.231375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.231375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.401293 (E_RNA) where: Base-Base interactions energy: -523.380 where: short stacking energy: -227.728 Base-Backbone interact. energy: -1.600 local terms energy: -216.421977 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -65.811 Dist. restrs. and SS energy: 0.170 (S_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: 117 Temperature: 1.200000 Total energy: -716.154647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.154647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.630749 (E_RNA) where: Base-Base interactions energy: -496.087 where: short stacking energy: -207.209 Base-Backbone interact. energy: -1.625 local terms energy: -218.919586 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -706.603374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.603374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.212373 (E_RNA) where: Base-Base interactions energy: -502.370 where: short stacking energy: -200.803 Base-Backbone interact. energy: 1.502 local terms energy: -206.344212 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -56.303 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -674.584248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.584248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.123882 (E_RNA) where: Base-Base interactions energy: -477.984 where: short stacking energy: -202.317 Base-Backbone interact. energy: -1.293 local terms energy: -195.846619 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -55.332 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -624.999587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.999587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.438808 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -168.177 Base-Backbone interact. energy: 0.937 local terms energy: -207.407303 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -873.701417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.701417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.301423 (E_RNA) where: Base-Base interactions energy: -602.032 where: short stacking energy: -263.362 Base-Backbone interact. energy: -0.848 local terms energy: -276.421491 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -75.706 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -853.779829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.779829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.172399 (E_RNA) where: Base-Base interactions energy: -595.182 where: short stacking energy: -244.244 Base-Backbone interact. energy: -0.066 local terms energy: -258.925247 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -63.727 Dist. restrs. and SS energy: 0.393 (S_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: 118 Temperature: 1.000000 Total energy: -834.748068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.748068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.314117 (E_RNA) where: Base-Base interactions energy: -587.667 where: short stacking energy: -252.431 Base-Backbone interact. energy: 0.383 local terms energy: -248.029765 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -779.912542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.912542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.538525 (E_RNA) where: Base-Base interactions energy: -546.345 where: short stacking energy: -224.009 Base-Backbone interact. energy: -0.689 local terms energy: -233.503703 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -61.373 Dist. restrs. and SS energy: 0.626 (S_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: 118 Temperature: 1.100000 Total energy: -776.155794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.155794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.611611 (E_RNA) where: Base-Base interactions energy: -567.703 where: short stacking energy: -225.489 Base-Backbone interact. energy: -0.875 local terms energy: -208.033282 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -710.519200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.519200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.916855 (E_RNA) where: Base-Base interactions energy: -489.944 where: short stacking energy: -211.108 Base-Backbone interact. energy: 1.471 local terms energy: -222.443808 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -708.116954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.116954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.732095 (E_RNA) where: Base-Base interactions energy: -508.650 where: short stacking energy: -199.186 Base-Backbone interact. energy: -0.076 local terms energy: -200.005627 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -688.574929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.574929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.059026 (E_RNA) where: Base-Base interactions energy: -483.672 where: short stacking energy: -190.405 Base-Backbone interact. energy: -1.208 local terms energy: -204.178519 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -647.255351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.255351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.248165 (E_RNA) where: Base-Base interactions energy: -446.977 where: short stacking energy: -182.957 Base-Backbone interact. energy: 1.283 local terms energy: -202.554532 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -661.494570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.494570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.112590 (E_RNA) where: Base-Base interactions energy: -454.906 where: short stacking energy: -186.259 Base-Backbone interact. energy: -3.529 local terms energy: -203.677472 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -857.058223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.058223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.699346 (E_RNA) where: Base-Base interactions energy: -596.543 where: short stacking energy: -242.007 Base-Backbone interact. energy: -1.737 local terms energy: -264.418828 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -72.233 Dist. restrs. and SS energy: 5.641 (S_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: 119 Temperature: 0.950000 Total energy: -831.897056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.897056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.280384 (E_RNA) where: Base-Base interactions energy: -580.123 where: short stacking energy: -247.715 Base-Backbone interact. energy: 1.141 local terms energy: -253.298467 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -813.376167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.376167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.643846 (E_RNA) where: Base-Base interactions energy: -577.235 where: short stacking energy: -250.945 Base-Backbone interact. energy: -1.335 local terms energy: -235.074477 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -67.674 Dist. restrs. and SS energy: 0.268 (S_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: 119 Temperature: 1.050000 Total energy: -804.551869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.551869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.744298 (E_RNA) where: Base-Base interactions energy: -565.653 where: short stacking energy: -243.716 Base-Backbone interact. energy: -0.536 local terms energy: -238.554466 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -67.788 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -767.735660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.735660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.070591 (E_RNA) where: Base-Base interactions energy: -533.661 where: short stacking energy: -223.193 Base-Backbone interact. energy: -0.528 local terms energy: -233.882063 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -746.139106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.139106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.281694 (E_RNA) where: Base-Base interactions energy: -513.641 where: short stacking energy: -201.768 Base-Backbone interact. energy: 0.391 local terms energy: -233.031307 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -695.509388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.509388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.191811 (E_RNA) where: Base-Base interactions energy: -488.016 where: short stacking energy: -199.254 Base-Backbone interact. energy: -1.251 local terms energy: -206.925714 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -694.960074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.960074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.093097 (E_RNA) where: Base-Base interactions energy: -480.686 where: short stacking energy: -188.528 Base-Backbone interact. energy: 0.497 local terms energy: -215.904469 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -55.243 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -662.143723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.143723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.417089 (E_RNA) where: Base-Base interactions energy: -470.680 where: short stacking energy: -195.837 Base-Backbone interact. energy: 2.730 local terms energy: -194.466575 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -655.340369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.340369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.322151 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -184.786 Base-Backbone interact. energy: 0.220 local terms energy: -212.485157 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -856.548748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.548748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.091132 (E_RNA) where: Base-Base interactions energy: -602.415 where: short stacking energy: -249.920 Base-Backbone interact. energy: -0.761 local terms energy: -258.914840 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: 5.542 (S_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: 120 Temperature: 0.950000 Total energy: -843.686804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.686804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.056597 (E_RNA) where: Base-Base interactions energy: -604.744 where: short stacking energy: -254.363 Base-Backbone interact. energy: 2.811 local terms energy: -242.123394 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -828.199764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.199764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.547490 (E_RNA) where: Base-Base interactions energy: -575.022 where: short stacking energy: -231.192 Base-Backbone interact. energy: -0.379 local terms energy: -253.146374 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: 0.348 (S_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: 120 Temperature: 1.050000 Total energy: -795.915258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.915258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.615622 (E_RNA) where: Base-Base interactions energy: -555.965 where: short stacking energy: -226.209 Base-Backbone interact. energy: -1.664 local terms energy: -238.986811 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -64.555 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -764.770841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.770841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.032335 (E_RNA) where: Base-Base interactions energy: -552.829 where: short stacking energy: -235.723 Base-Backbone interact. energy: -0.713 local terms energy: -211.490536 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -776.929915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.929915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.203295 (E_RNA) where: Base-Base interactions energy: -555.274 where: short stacking energy: -230.496 Base-Backbone interact. energy: -1.112 local terms energy: -220.817333 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -64.146 Dist. restrs. and SS energy: 0.273 (S_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: 120 Temperature: 1.200000 Total energy: -684.117813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.117813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.990745 (E_RNA) where: Base-Base interactions energy: -468.936 where: short stacking energy: -192.867 Base-Backbone interact. energy: -1.441 local terms energy: -214.614139 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.873 (S_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: 120 Temperature: 1.250000 Total energy: -698.157939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.157939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.049871 (E_RNA) where: Base-Base interactions energy: -487.760 where: short stacking energy: -212.250 Base-Backbone interact. energy: -0.456 local terms energy: -210.834175 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -60.951 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -648.158059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.158059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.825569 (E_RNA) where: Base-Base interactions energy: -454.943 where: short stacking energy: -177.370 Base-Backbone interact. energy: 2.599 local terms energy: -196.481610 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -633.917682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.917682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.128721 (E_RNA) where: Base-Base interactions energy: -447.033 where: short stacking energy: -182.028 Base-Backbone interact. energy: 1.122 local terms energy: -188.217595 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -864.082804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.082804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.887306 (E_RNA) where: Base-Base interactions energy: -607.571 where: short stacking energy: -246.996 Base-Backbone interact. energy: -1.587 local terms energy: -260.728949 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -75.307 Dist. restrs. and SS energy: 5.805 (S_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: 121 Temperature: 0.950000 Total energy: -850.453323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.453323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.525544 (E_RNA) where: Base-Base interactions energy: -616.247 where: short stacking energy: -248.631 Base-Backbone interact. energy: -0.922 local terms energy: -233.355869 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -808.812590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.812590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.280545 (E_RNA) where: Base-Base interactions energy: -556.554 where: short stacking energy: -228.708 Base-Backbone interact. energy: -1.864 local terms energy: -250.862870 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -62.095 Dist. restrs. and SS energy: 0.468 (S_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: 121 Temperature: 1.050000 Total energy: -796.663475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.663475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.304890 (E_RNA) where: Base-Base interactions energy: -563.243 where: short stacking energy: -237.144 Base-Backbone interact. energy: -0.285 local terms energy: -234.777169 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -66.291 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -809.456330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.456330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.392770 (E_RNA) where: Base-Base interactions energy: -556.050 where: short stacking energy: -224.698 Base-Backbone interact. energy: -1.070 local terms energy: -253.272276 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -67.058 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -773.701783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.701783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.626524 (E_RNA) where: Base-Base interactions energy: -541.827 where: short stacking energy: -218.305 Base-Backbone interact. energy: 0.368 local terms energy: -233.167546 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -64.223 Dist. restrs. and SS energy: 0.925 (S_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: 121 Temperature: 1.200000 Total energy: -697.905229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.905229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.482372 (E_RNA) where: Base-Base interactions energy: -496.977 where: short stacking energy: -209.750 Base-Backbone interact. energy: -0.538 local terms energy: -200.967580 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -63.772 Dist. restrs. and SS energy: 0.577 (S_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: 121 Temperature: 1.250000 Total energy: -654.503157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.503157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.246462 (E_RNA) where: Base-Base interactions energy: -459.244 where: short stacking energy: -193.308 Base-Backbone interact. energy: 2.899 local terms energy: -199.901343 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -639.331145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.331145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.542955 (E_RNA) where: Base-Base interactions energy: -451.636 where: short stacking energy: -173.056 Base-Backbone interact. energy: -0.403 local terms energy: -187.504259 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -621.976527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.976527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.890002 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -179.106 Base-Backbone interact. energy: -0.862 local terms energy: -184.994467 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -856.810650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.810650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.917334 (E_RNA) where: Base-Base interactions energy: -611.011 where: short stacking energy: -243.448 Base-Backbone interact. energy: 0.388 local terms energy: -251.294096 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -62.324 Dist. restrs. and SS energy: 5.107 (S_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: 122 Temperature: 0.950000 Total energy: -847.691593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.691593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.924097 (E_RNA) where: Base-Base interactions energy: -607.873 where: short stacking energy: -246.337 Base-Backbone interact. energy: 0.915 local terms energy: -240.966814 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -821.697131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.697131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.813035 (E_RNA) where: Base-Base interactions energy: -577.590 where: short stacking energy: -230.096 Base-Backbone interact. energy: -1.120 local terms energy: -243.102933 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: 0.116 (S_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: 122 Temperature: 1.050000 Total energy: -812.056900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.056900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.277632 (E_RNA) where: Base-Base interactions energy: -570.670 where: short stacking energy: -234.526 Base-Backbone interact. energy: -0.512 local terms energy: -241.095924 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -69.341 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -788.462735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.462735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.875938 (E_RNA) where: Base-Base interactions energy: -549.405 where: short stacking energy: -240.511 Base-Backbone interact. energy: -0.290 local terms energy: -239.181071 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -65.612 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -765.996363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.996363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.623758 (E_RNA) where: Base-Base interactions energy: -517.586 where: short stacking energy: -223.782 Base-Backbone interact. energy: -1.347 local terms energy: -247.690928 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -66.842 Dist. restrs. and SS energy: 0.627 (S_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: 122 Temperature: 1.200000 Total energy: -689.455545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.455545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.059471 (E_RNA) where: Base-Base interactions energy: -503.663 where: short stacking energy: -192.106 Base-Backbone interact. energy: 1.690 local terms energy: -188.086134 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.604 (S_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: -653.756487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.756487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.920052 (E_RNA) where: Base-Base interactions energy: -459.563 where: short stacking energy: -190.539 Base-Backbone interact. energy: -0.965 local terms energy: -194.392334 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -647.745207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.745207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.546210 (E_RNA) where: Base-Base interactions energy: -471.807 where: short stacking energy: -189.008 Base-Backbone interact. energy: 10.246 local terms energy: -186.984431 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -615.478739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.478739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.842192 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -172.176 Base-Backbone interact. energy: 0.149 local terms energy: -177.016773 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -869.182725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.182725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.265715 (E_RNA) where: Base-Base interactions energy: -616.394 where: short stacking energy: -260.892 Base-Backbone interact. energy: -2.356 local terms energy: -256.515810 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -69.639 Dist. restrs. and SS energy: 6.083 (S_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: 123 Temperature: 0.950000 Total energy: -852.159351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.159351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.625491 (E_RNA) where: Base-Base interactions energy: -608.317 where: short stacking energy: -243.874 Base-Backbone interact. energy: -0.368 local terms energy: -243.941141 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -64.188 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -815.392620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.392620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.647177 (E_RNA) where: Base-Base interactions energy: -567.844 where: short stacking energy: -237.223 Base-Backbone interact. energy: -1.073 local terms energy: -246.730238 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -783.264815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.264815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.701339 (E_RNA) where: Base-Base interactions energy: -563.982 where: short stacking energy: -215.051 Base-Backbone interact. energy: -0.287 local terms energy: -219.431821 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: 0.437 (S_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: 123 Temperature: 1.100000 Total energy: -797.303141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.303141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.636611 (E_RNA) where: Base-Base interactions energy: -555.067 where: short stacking energy: -222.920 Base-Backbone interact. energy: -0.853 local terms energy: -241.716826 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -67.610 Dist. restrs. and SS energy: 0.333 (S_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: 123 Temperature: 1.150000 Total energy: -723.977827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.977827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.819333 (E_RNA) where: Base-Base interactions energy: -517.168 where: short stacking energy: -212.168 Base-Backbone interact. energy: -0.084 local terms energy: -207.566999 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -724.572250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.572250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.258232 (E_RNA) where: Base-Base interactions energy: -510.981 where: short stacking energy: -196.921 Base-Backbone interact. energy: -2.254 local terms energy: -212.023162 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.686 (S_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: 123 Temperature: 1.250000 Total energy: -676.544969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.544969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.237407 (E_RNA) where: Base-Base interactions energy: -480.428 where: short stacking energy: -196.284 Base-Backbone interact. energy: -0.444 local terms energy: -196.365270 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -54.071 Dist. restrs. and SS energy: 0.692 (S_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: 123 Temperature: 1.300000 Total energy: -639.821895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.821895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.665674 (E_RNA) where: Base-Base interactions energy: -466.942 where: short stacking energy: -185.495 Base-Backbone interact. energy: -0.594 local terms energy: -173.129135 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -628.958999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.958999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.197583 (E_RNA) where: Base-Base interactions energy: -445.259 where: short stacking energy: -175.212 Base-Backbone interact. energy: -1.916 local terms energy: -182.022587 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -857.184913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.184913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.061761 (E_RNA) where: Base-Base interactions energy: -598.836 where: short stacking energy: -260.952 Base-Backbone interact. energy: -0.811 local terms energy: -263.414403 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -75.674 Dist. restrs. and SS energy: 5.877 (S_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: 124 Temperature: 0.950000 Total energy: -861.573096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.573096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.961164 (E_RNA) where: Base-Base interactions energy: -604.646 where: short stacking energy: -242.033 Base-Backbone interact. energy: -0.764 local terms energy: -256.550401 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -64.882 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -811.234917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.234917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.480255 (E_RNA) where: Base-Base interactions energy: -585.751 where: short stacking energy: -242.029 Base-Backbone interact. energy: -1.177 local terms energy: -224.552171 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -63.882 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. 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: -793.350551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.350551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.718024 (E_RNA) where: Base-Base interactions energy: -548.568 where: short stacking energy: -232.015 Base-Backbone interact. energy: 1.062 local terms energy: -246.212052 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -67.395 Dist. restrs. and SS energy: 0.367 (S_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: 124 Temperature: 1.100000 Total energy: -754.205950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.205950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.638226 (E_RNA) where: Base-Base interactions energy: -522.729 where: short stacking energy: -222.252 Base-Backbone interact. energy: -0.609 local terms energy: -231.300153 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 0.432 (S_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: 124 Temperature: 1.150000 Total energy: -738.273995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.273995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.962024 (E_RNA) where: Base-Base interactions energy: -496.278 where: short stacking energy: -221.063 Base-Backbone interact. energy: 0.018 local terms energy: -242.701921 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -723.825304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.825304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.280445 (E_RNA) where: Base-Base interactions energy: -515.363 where: short stacking energy: -207.527 Base-Backbone interact. energy: 1.111 local terms energy: -210.028456 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 0.455 (S_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: 124 Temperature: 1.250000 Total energy: -674.524725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.524725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.257940 (E_RNA) where: Base-Base interactions energy: -460.281 where: short stacking energy: -193.165 Base-Backbone interact. energy: -0.415 local terms energy: -214.562721 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -643.394349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.394349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.673389 (E_RNA) where: Base-Base interactions energy: -443.821 where: short stacking energy: -182.566 Base-Backbone interact. energy: -1.375 local terms energy: -199.477229 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 1.279 (S_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: 124 Temperature: 1.350000 Total energy: -612.295995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.295995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.792512 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -180.198 Base-Backbone interact. energy: 2.573 local terms energy: -191.976067 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -859.990802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.990802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.114776 (E_RNA) where: Base-Base interactions energy: -595.823 where: short stacking energy: -247.390 Base-Backbone interact. energy: -0.941 local terms energy: -268.350080 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -73.542 Dist. restrs. and SS energy: 5.124 (S_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: 125 Temperature: 0.950000 Total energy: -847.900123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.900123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.005840 (E_RNA) where: Base-Base interactions energy: -584.321 where: short stacking energy: -259.868 Base-Backbone interact. energy: -0.806 local terms energy: -262.878773 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -813.360608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.360608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.604296 (E_RNA) where: Base-Base interactions energy: -564.406 where: short stacking energy: -240.304 Base-Backbone interact. energy: -1.650 local terms energy: -247.548017 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -66.940 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. 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: -814.877119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.877119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.100855 (E_RNA) where: Base-Base interactions energy: -565.367 where: short stacking energy: -237.930 Base-Backbone interact. energy: -1.393 local terms energy: -248.340541 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -72.578 Dist. restrs. and SS energy: 0.224 (S_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: 125 Temperature: 1.100000 Total energy: -757.125824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.125824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.481257 (E_RNA) where: Base-Base interactions energy: -533.096 where: short stacking energy: -206.904 Base-Backbone interact. energy: -0.640 local terms energy: -223.745896 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -751.318693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.318693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.640582 (E_RNA) where: Base-Base interactions energy: -540.643 where: short stacking energy: -231.199 Base-Backbone interact. energy: 0.103 local terms energy: -211.100355 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: 0.322 (S_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: 125 Temperature: 1.200000 Total energy: -717.365831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.365831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.491827 (E_RNA) where: Base-Base interactions energy: -487.742 where: short stacking energy: -218.702 Base-Backbone interact. energy: -0.416 local terms energy: -230.332897 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -61.944 Dist. restrs. and SS energy: 1.126 (S_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: 125 Temperature: 1.250000 Total energy: -665.250217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.250217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.939871 (E_RNA) where: Base-Base interactions energy: -474.029 where: short stacking energy: -184.720 Base-Backbone interact. energy: 2.201 local terms energy: -194.112708 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -656.832857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.832857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.063947 (E_RNA) where: Base-Base interactions energy: -467.793 where: short stacking energy: -190.527 Base-Backbone interact. energy: -0.900 local terms energy: -189.371333 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -54.111 Dist. restrs. and SS energy: 1.231 (S_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: 125 Temperature: 1.350000 Total energy: -636.098343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.098343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.267089 (E_RNA) where: Base-Base interactions energy: -447.162 where: short stacking energy: -184.662 Base-Backbone interact. energy: -1.462 local terms energy: -188.642809 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 1.169 (S_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: 126 Temperature: 0.900000 Total energy: -871.962875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.962875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.293242 (E_RNA) where: Base-Base interactions energy: -616.366 where: short stacking energy: -271.922 Base-Backbone interact. energy: -1.319 local terms energy: -254.608591 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -71.620 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -854.328426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.328426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.073593 (E_RNA) where: Base-Base interactions energy: -609.975 where: short stacking energy: -248.386 Base-Backbone interact. energy: -1.155 local terms energy: -248.943311 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -69.077 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. 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: -825.235934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.235934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.412797 (E_RNA) where: Base-Base interactions energy: -565.498 where: short stacking energy: -246.281 Base-Backbone interact. energy: -0.462 local terms energy: -259.452447 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -70.183 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -800.034445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.034445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.770694 (E_RNA) where: Base-Base interactions energy: -556.674 where: short stacking energy: -227.788 Base-Backbone interact. energy: -3.428 local terms energy: -240.669032 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: 0.736 (S_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: 126 Temperature: 1.100000 Total energy: -773.377907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.377907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.854291 (E_RNA) where: Base-Base interactions energy: -521.387 where: short stacking energy: -235.795 Base-Backbone interact. energy: -0.515 local terms energy: -251.951433 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -69.093 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -739.248756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.248756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.295020 (E_RNA) where: Base-Base interactions energy: -501.157 where: short stacking energy: -211.053 Base-Backbone interact. energy: 4.756 local terms energy: -242.894635 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -64.533 Dist. restrs. and SS energy: 0.046 (S_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: 126 Temperature: 1.200000 Total energy: -721.370679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.370679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.316759 (E_RNA) where: Base-Base interactions energy: -501.907 where: short stacking energy: -216.034 Base-Backbone interact. energy: -1.440 local terms energy: -218.969394 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 0.946 (S_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: 126 Temperature: 1.250000 Total energy: -658.670006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.670006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.512480 (E_RNA) where: Base-Base interactions energy: -464.979 where: short stacking energy: -178.007 Base-Backbone interact. energy: -0.011 local terms energy: -194.523143 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -683.068284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.068284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.654722 (E_RNA) where: Base-Base interactions energy: -474.134 where: short stacking energy: -187.057 Base-Backbone interact. energy: 1.521 local terms energy: -211.041556 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -55.533 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -603.129557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.129557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.574646 (E_RNA) where: Base-Base interactions energy: -432.669 where: short stacking energy: -191.567 Base-Backbone interact. energy: -1.605 local terms energy: -169.300821 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.445 (S_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: 127 Temperature: 0.900000 Total energy: -877.995856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.995856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.165397 (E_RNA) where: Base-Base interactions energy: -614.927 where: short stacking energy: -241.264 Base-Backbone interact. energy: -0.200 local terms energy: -263.038526 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -69.219 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -835.181428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.181428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.574675 (E_RNA) where: Base-Base interactions energy: -580.836 where: short stacking energy: -258.697 Base-Backbone interact. energy: -0.212 local terms energy: -254.527005 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -825.631701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.631701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.948325 (E_RNA) where: Base-Base interactions energy: -575.787 where: short stacking energy: -235.036 Base-Backbone interact. energy: -2.696 local terms energy: -252.464908 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: 5.317 (S_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: 127 Temperature: 1.050000 Total energy: -788.549278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.549278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.915412 (E_RNA) where: Base-Base interactions energy: -538.408 where: short stacking energy: -223.201 Base-Backbone interact. energy: -1.642 local terms energy: -251.865672 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -789.143022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.143022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.623093 (E_RNA) where: Base-Base interactions energy: -547.613 where: short stacking energy: -222.765 Base-Backbone interact. energy: -0.858 local terms energy: -241.151671 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -65.088 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -752.376581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.376581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.010440 (E_RNA) where: Base-Base interactions energy: -532.848 where: short stacking energy: -222.104 Base-Backbone interact. energy: -2.521 local terms energy: -217.641912 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -62.475 Dist. restrs. and SS energy: 0.634 (S_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: 127 Temperature: 1.200000 Total energy: -730.392976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.392976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.073171 (E_RNA) where: Base-Base interactions energy: -505.689 where: short stacking energy: -198.583 Base-Backbone interact. energy: 0.352 local terms energy: -225.735776 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -60.706 Dist. restrs. and SS energy: 0.680 (S_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: 127 Temperature: 1.250000 Total energy: -689.936154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.936154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.229798 (E_RNA) where: Base-Base interactions energy: -493.044 where: short stacking energy: -194.945 Base-Backbone interact. energy: -0.348 local terms energy: -196.837740 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -630.186127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.186127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.559069 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -188.647 Base-Backbone interact. energy: -0.170 local terms energy: -199.595468 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -646.750186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.750186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.948151 (E_RNA) where: Base-Base interactions energy: -450.417 where: short stacking energy: -201.421 Base-Backbone interact. energy: -0.298 local terms energy: -196.233726 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.198 (S_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: 128 Temperature: 0.900000 Total energy: -878.465418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.465418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.883282 (E_RNA) where: Base-Base interactions energy: -615.180 where: short stacking energy: -267.770 Base-Backbone interact. energy: -0.206 local terms energy: -263.497575 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -72.500 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -843.687891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.687891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.787422 (E_RNA) where: Base-Base interactions energy: -588.971 where: short stacking energy: -256.429 Base-Backbone interact. energy: -0.840 local terms energy: -253.976675 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -65.719 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -804.591355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.591355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.210031 (E_RNA) where: Base-Base interactions energy: -552.826 where: short stacking energy: -251.073 Base-Backbone interact. energy: -0.870 local terms energy: -253.514224 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -69.420 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -814.043211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.043211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.821493 (E_RNA) where: Base-Base interactions energy: -566.518 where: short stacking energy: -226.448 Base-Backbone interact. energy: -1.812 local terms energy: -252.491321 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -774.135509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.135509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.688074 (E_RNA) where: Base-Base interactions energy: -535.320 where: short stacking energy: -227.448 Base-Backbone interact. energy: 0.385 local terms energy: -239.752678 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -68.507 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -743.104627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.104627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.012801 (E_RNA) where: Base-Base interactions energy: -537.043 where: short stacking energy: -221.898 Base-Backbone interact. energy: 1.546 local terms energy: -208.516219 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: 0.908 (S_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: 128 Temperature: 1.200000 Total energy: -712.858261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.858261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.535790 (E_RNA) where: Base-Base interactions energy: -498.740 where: short stacking energy: -213.889 Base-Backbone interact. energy: -1.416 local terms energy: -213.379550 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -710.736055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.736055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.447706 (E_RNA) where: Base-Base interactions energy: -490.814 where: short stacking energy: -213.220 Base-Backbone interact. energy: -1.672 local terms energy: -218.961104 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: 0.712 (S_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: 128 Temperature: 1.300000 Total energy: -664.015199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.015199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.784951 (E_RNA) where: Base-Base interactions energy: -448.009 where: short stacking energy: -183.494 Base-Backbone interact. energy: 0.009 local terms energy: -216.784532 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -597.000150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.000150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403206 (E_RNA) where: Base-Base interactions energy: -419.625 where: short stacking energy: -173.677 Base-Backbone interact. energy: 3.668 local terms energy: -182.445261 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.403 (S_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: 129 Temperature: 0.900000 Total energy: -874.959387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.959387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.688541 (E_RNA) where: Base-Base interactions energy: -608.216 where: short stacking energy: -237.041 Base-Backbone interact. energy: -1.180 local terms energy: -266.291907 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -837.923137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.923137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.955343 (E_RNA) where: Base-Base interactions energy: -581.140 where: short stacking energy: -231.014 Base-Backbone interact. energy: -0.970 local terms energy: -255.845088 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -68.205 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -800.481455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.481455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.732593 (E_RNA) where: Base-Base interactions energy: -565.400 where: short stacking energy: -239.114 Base-Backbone interact. energy: 1.075 local terms energy: -236.407056 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -817.888064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.888064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.369231 (E_RNA) where: Base-Base interactions energy: -576.092 where: short stacking energy: -234.444 Base-Backbone interact. energy: -1.079 local terms energy: -248.198079 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -66.346 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -776.108656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.108656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.653460 (E_RNA) where: Base-Base interactions energy: -538.784 where: short stacking energy: -214.948 Base-Backbone interact. energy: -1.907 local terms energy: -235.962902 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -60.529 Dist. restrs. and SS energy: 0.545 (S_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: -731.569588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.569588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.061824 (E_RNA) where: Base-Base interactions energy: -514.534 where: short stacking energy: -213.706 Base-Backbone interact. energy: -1.596 local terms energy: -215.931601 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -737.074636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.074636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.408051 (E_RNA) where: Base-Base interactions energy: -527.948 where: short stacking energy: -225.024 Base-Backbone interact. energy: 0.299 local terms energy: -209.758686 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -59.942 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -702.985189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.985189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.438257 (E_RNA) where: Base-Base interactions energy: -503.867 where: short stacking energy: -213.688 Base-Backbone interact. energy: -0.861 local terms energy: -198.710105 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: 0.453 (S_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: -658.926549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.926549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.474105 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.741 local terms energy: -212.766277 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -613.197195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.197195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.798250 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.741 local terms energy: -177.717780 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.601 (S_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: 130 Temperature: 0.900000 Total energy: -870.726583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.726583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.700963 (E_RNA) where: Base-Base interactions energy: -621.294 where: short stacking energy: -251.797 Base-Backbone interact. energy: 5.128 local terms energy: -255.535308 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -57.435 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -70.685 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -839.249025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.249025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.977314 (E_RNA) where: Base-Base interactions energy: -585.539 where: short stacking energy: -254.247 Base-Backbone interact. energy: -1.470 local terms energy: -252.967744 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -66.394 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -816.452170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.452170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.662341 (E_RNA) where: Base-Base interactions energy: -577.450 where: short stacking energy: -230.266 Base-Backbone interact. energy: -1.156 local terms energy: -243.056009 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: 5.210 (S_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: 130 Temperature: 1.050000 Total energy: -789.317737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.317737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.645476 (E_RNA) where: Base-Base interactions energy: -551.410 where: short stacking energy: -227.280 Base-Backbone interact. energy: -0.401 local terms energy: -237.834504 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -58.617 Dist. restrs. and SS energy: 0.328 (S_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: 130 Temperature: 1.100000 Total energy: -737.598226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.598226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.422152 (E_RNA) where: Base-Base interactions energy: -501.128 where: short stacking energy: -210.956 Base-Backbone interact. energy: -0.491 local terms energy: -236.803305 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -738.299897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.299897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.482697 (E_RNA) where: Base-Base interactions energy: -517.109 where: short stacking energy: -205.064 Base-Backbone interact. energy: -1.154 local terms energy: -220.220019 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -761.579562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.579562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.866455 (E_RNA) where: Base-Base interactions energy: -523.416 where: short stacking energy: -227.140 Base-Backbone interact. energy: 0.385 local terms energy: -238.835326 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -61.872 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -672.987161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.987161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.733270 (E_RNA) where: Base-Base interactions energy: -479.729 where: short stacking energy: -198.866 Base-Backbone interact. energy: -0.461 local terms energy: -193.542952 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -632.598171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.598171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.133463 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -181.524 Base-Backbone interact. energy: 3.206 local terms energy: -192.926316 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -637.952233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.952233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.889265 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -173.392 Base-Backbone interact. energy: -1.520 local terms energy: -203.281932 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.937 (S_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: 131 Temperature: 0.900000 Total energy: -890.025718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.025718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.224823 (E_RNA) where: Base-Base interactions energy: -635.362 where: short stacking energy: -239.402 Base-Backbone interact. energy: -1.893 local terms energy: -252.969683 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -62.588 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -850.050341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.050341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.332894 (E_RNA) where: Base-Base interactions energy: -591.604 where: short stacking energy: -246.805 Base-Backbone interact. energy: -0.931 local terms energy: -262.797140 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. 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: -818.594948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.594948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.862524 (E_RNA) where: Base-Base interactions energy: -562.470 where: short stacking energy: -226.360 Base-Backbone interact. energy: 0.491 local terms energy: -256.883681 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: 0.268 (S_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: 131 Temperature: 1.050000 Total energy: -802.081871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.081871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.352337 (E_RNA) where: Base-Base interactions energy: -559.203 where: short stacking energy: -254.910 Base-Backbone interact. energy: -1.525 local terms energy: -241.624028 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -63.310 Dist. restrs. and SS energy: 0.270 (S_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: 131 Temperature: 1.100000 Total energy: -753.897525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.897525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.908145 (E_RNA) where: Base-Base interactions energy: -518.860 where: short stacking energy: -226.756 Base-Backbone interact. energy: -0.711 local terms energy: -235.336676 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -67.734 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -727.734500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.734500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.109809 (E_RNA) where: Base-Base interactions energy: -504.604 where: short stacking energy: -205.336 Base-Backbone interact. energy: -0.006 local terms energy: -224.499398 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -697.096703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.096703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.034637 (E_RNA) where: Base-Base interactions energy: -481.964 where: short stacking energy: -200.255 Base-Backbone interact. energy: 0.807 local terms energy: -216.877525 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -687.408876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.408876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.061660 (E_RNA) where: Base-Base interactions energy: -481.783 where: short stacking energy: -200.407 Base-Backbone interact. energy: -0.473 local terms energy: -205.804962 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -615.511949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.511949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.510167 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -167.892 Base-Backbone interact. energy: 0.777 local terms energy: -190.165216 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -641.191535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.191535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.997863 (E_RNA) where: Base-Base interactions energy: -461.045 where: short stacking energy: -185.640 Base-Backbone interact. energy: -0.643 local terms energy: -180.309897 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.806 (S_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: 132 Temperature: 0.900000 Total energy: -886.901487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.901487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.015115 (E_RNA) where: Base-Base interactions energy: -618.742 where: short stacking energy: -245.292 Base-Backbone interact. energy: -0.806 local terms energy: -267.466986 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -62.945 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -842.451872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.451872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.629253 (E_RNA) where: Base-Base interactions energy: -588.663 where: short stacking energy: -247.810 Base-Backbone interact. energy: -1.931 local terms energy: -257.034831 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. 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: -804.276050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.276050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.382164 (E_RNA) where: Base-Base interactions energy: -559.539 where: short stacking energy: -240.591 Base-Backbone interact. energy: 1.008 local terms energy: -245.850756 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -67.157 Dist. restrs. and SS energy: 0.106 (S_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: 132 Temperature: 1.050000 Total energy: -786.621968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.621968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.914287 (E_RNA) where: Base-Base interactions energy: -554.273 where: short stacking energy: -222.548 Base-Backbone interact. energy: 0.673 local terms energy: -233.314826 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -67.122 Dist. restrs. and SS energy: 0.292 (S_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: -739.527134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.527134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.043348 (E_RNA) where: Base-Base interactions energy: -517.042 where: short stacking energy: -211.483 Base-Backbone interact. energy: -0.415 local terms energy: -222.586099 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -731.253702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.253702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.118825 (E_RNA) where: Base-Base interactions energy: -512.879 where: short stacking energy: -206.110 Base-Backbone interact. energy: -1.292 local terms energy: -218.947372 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -714.223057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.223057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.676788 (E_RNA) where: Base-Base interactions energy: -500.691 where: short stacking energy: -200.554 Base-Backbone interact. energy: -0.816 local terms energy: -213.169743 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -660.876351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.876351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.491563 (E_RNA) where: Base-Base interactions energy: -453.033 where: short stacking energy: -182.956 Base-Backbone interact. energy: -1.341 local terms energy: -207.118453 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -656.854675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.854675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.280166 (E_RNA) where: Base-Base interactions energy: -479.643 where: short stacking energy: -196.424 Base-Backbone interact. energy: -1.212 local terms energy: -176.424931 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -635.134996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.134996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.886594 (E_RNA) where: Base-Base interactions energy: -444.471 where: short stacking energy: -180.234 Base-Backbone interact. energy: 1.465 local terms energy: -192.880056 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.752 (S_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: 133 Temperature: 0.900000 Total energy: -860.324535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.324535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.994702 (E_RNA) where: Base-Base interactions energy: -601.326 where: short stacking energy: -241.853 Base-Backbone interact. energy: -2.166 local terms energy: -257.502463 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -826.109873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.109873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.580044 (E_RNA) where: Base-Base interactions energy: -574.727 where: short stacking energy: -233.277 Base-Backbone interact. energy: -0.752 local terms energy: -256.101204 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -70.125 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -795.248244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.248244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.011028 (E_RNA) where: Base-Base interactions energy: -554.817 where: short stacking energy: -235.624 Base-Backbone interact. energy: -1.127 local terms energy: -240.067320 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: 0.763 (S_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: 133 Temperature: 1.050000 Total energy: -813.212201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.212201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.516680 (E_RNA) where: Base-Base interactions energy: -557.105 where: short stacking energy: -244.802 Base-Backbone interact. energy: 2.810 local terms energy: -259.220974 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -65.591 Dist. restrs. and SS energy: 0.304 (S_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: -753.071261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.071261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.477196 (E_RNA) where: Base-Base interactions energy: -518.487 where: short stacking energy: -210.089 Base-Backbone interact. energy: -1.815 local terms energy: -233.175201 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -63.841 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -742.787967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.787967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.232527 (E_RNA) where: Base-Base interactions energy: -522.761 where: short stacking energy: -219.871 Base-Backbone interact. energy: -1.015 local terms energy: -219.456380 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -58.334 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -684.644974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.644974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.102904 (E_RNA) where: Base-Base interactions energy: -469.199 where: short stacking energy: -191.676 Base-Backbone interact. energy: -3.478 local terms energy: -213.425962 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -55.708 Dist. restrs. and SS energy: 1.458 (S_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: -669.982326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.982326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.903644 (E_RNA) where: Base-Base interactions energy: -458.612 where: short stacking energy: -190.352 Base-Backbone interact. energy: -1.437 local terms energy: -210.855064 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 0.921 (S_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: 133 Temperature: 1.300000 Total energy: -653.283961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.283961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.749435 (E_RNA) where: Base-Base interactions energy: -463.376 where: short stacking energy: -187.842 Base-Backbone interact. energy: 0.332 local terms energy: -190.704887 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -629.187702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.187702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.221591 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.241 local terms energy: -199.145425 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 1.034 (S_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: 134 Temperature: 0.900000 Total energy: -856.666319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.666319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.654125 (E_RNA) where: Base-Base interactions energy: -597.030 where: short stacking energy: -243.613 Base-Backbone interact. energy: -2.109 local terms energy: -258.515100 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -63.981 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -840.331159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.331159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.053534 (E_RNA) where: Base-Base interactions energy: -598.552 where: short stacking energy: -243.424 Base-Backbone interact. energy: -1.457 local terms energy: -247.044880 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -64.352 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -816.288345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.288345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.182382 (E_RNA) where: Base-Base interactions energy: -576.077 where: short stacking energy: -233.811 Base-Backbone interact. energy: -0.853 local terms energy: -240.252781 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -788.184725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.184725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.698577 (E_RNA) where: Base-Base interactions energy: -549.929 where: short stacking energy: -212.757 Base-Backbone interact. energy: 3.017 local terms energy: -241.786405 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 0.514 (S_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: -744.086899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.086899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.444104 (E_RNA) where: Base-Base interactions energy: -514.401 where: short stacking energy: -207.894 Base-Backbone interact. energy: -0.521 local terms energy: -229.521441 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -728.012036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.012036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.192419 (E_RNA) where: Base-Base interactions energy: -520.745 where: short stacking energy: -214.004 Base-Backbone interact. energy: -1.394 local terms energy: -206.054159 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. 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: -719.376793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.376793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.582107 (E_RNA) where: Base-Base interactions energy: -513.650 where: short stacking energy: -212.497 Base-Backbone interact. energy: -0.621 local terms energy: -206.311976 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -668.249824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.249824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.379212 (E_RNA) where: Base-Base interactions energy: -471.825 where: short stacking energy: -193.709 Base-Backbone interact. energy: -0.771 local terms energy: -196.783823 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -687.827172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.827172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.299601 (E_RNA) where: Base-Base interactions energy: -479.119 where: short stacking energy: -203.041 Base-Backbone interact. energy: -0.935 local terms energy: -208.245908 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -56.934 Dist. restrs. and SS energy: 0.472 (S_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: 134 Temperature: 1.350000 Total energy: -619.654407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.654407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.210280 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.236 local terms energy: -183.432151 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.556 (S_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: 135 Temperature: 0.900000 Total energy: -848.131511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.131511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.467625 (E_RNA) where: Base-Base interactions energy: -594.539 where: short stacking energy: -265.071 Base-Backbone interact. energy: -0.365 local terms energy: -253.563694 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -66.479 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -836.973979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.973979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.411881 (E_RNA) where: Base-Base interactions energy: -575.258 where: short stacking energy: -246.096 Base-Backbone interact. energy: -0.944 local terms energy: -261.210075 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -827.334795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.334795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.229749 (E_RNA) where: Base-Base interactions energy: -577.580 where: short stacking energy: -246.875 Base-Backbone interact. energy: 2.622 local terms energy: -257.271927 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -67.982 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -783.284746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.284746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.907261 (E_RNA) where: Base-Base interactions energy: -537.388 where: short stacking energy: -236.535 Base-Backbone interact. energy: -2.182 local terms energy: -244.337872 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -67.898 Dist. restrs. and SS energy: 0.623 (S_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: 135 Temperature: 1.100000 Total energy: -749.092742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.092742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.341028 (E_RNA) where: Base-Base interactions energy: -543.012 where: short stacking energy: -218.050 Base-Backbone interact. energy: -2.114 local terms energy: -204.214491 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -723.520109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.520109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.636246 (E_RNA) where: Base-Base interactions energy: -493.467 where: short stacking energy: -215.130 Base-Backbone interact. energy: 0.480 local terms energy: -230.649083 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -59.537 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -713.533526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.533526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.217156 (E_RNA) where: Base-Base interactions energy: -476.393 where: short stacking energy: -202.247 Base-Backbone interact. energy: -1.231 local terms energy: -236.592517 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -65.222 Dist. restrs. and SS energy: 0.684 (S_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: 135 Temperature: 1.250000 Total energy: -674.942468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.942468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.170721 (E_RNA) where: Base-Base interactions energy: -461.682 where: short stacking energy: -197.695 Base-Backbone interact. energy: -0.213 local terms energy: -214.275737 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. 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: -677.819051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.819051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.475718 (E_RNA) where: Base-Base interactions energy: -469.272 where: short stacking energy: -190.993 Base-Backbone interact. energy: -2.697 local terms energy: -206.506741 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.657 (S_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: 135 Temperature: 1.350000 Total energy: -608.498233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.498233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.393458 (E_RNA) where: Base-Base interactions energy: -424.337 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.808 local terms energy: -184.248056 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.895 (S_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: 136 Temperature: 0.900000 Total energy: -857.485127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.485127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.235899 (E_RNA) where: Base-Base interactions energy: -595.079 where: short stacking energy: -240.435 Base-Backbone interact. energy: -0.774 local terms energy: -262.382770 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -63.065 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -852.217004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.217004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.774702 (E_RNA) where: Base-Base interactions energy: -598.934 where: short stacking energy: -243.701 Base-Backbone interact. energy: -1.775 local terms energy: -252.065990 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -71.673 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -834.911049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.911049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.302412 (E_RNA) where: Base-Base interactions energy: -571.145 where: short stacking energy: -238.104 Base-Backbone interact. energy: -1.628 local terms energy: -262.529521 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -61.613 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -66.781 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -815.494949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.494949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.263510 (E_RNA) where: Base-Base interactions energy: -578.673 where: short stacking energy: -245.030 Base-Backbone interact. energy: -0.671 local terms energy: -243.919970 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -72.598 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -765.460791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.460791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.253536 (E_RNA) where: Base-Base interactions energy: -531.043 where: short stacking energy: -218.224 Base-Backbone interact. energy: -1.672 local terms energy: -233.537745 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -59.917 Dist. restrs. and SS energy: 0.793 (S_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: 136 Temperature: 1.150000 Total energy: -721.315991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.315991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.688501 (E_RNA) where: Base-Base interactions energy: -498.661 where: short stacking energy: -209.611 Base-Backbone interact. energy: 0.722 local terms energy: -223.749100 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -696.249579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.249579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.550457 (E_RNA) where: Base-Base interactions energy: -482.542 where: short stacking energy: -210.063 Base-Backbone interact. energy: -1.143 local terms energy: -212.866333 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -58.198 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -684.120430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.120430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.734368 (E_RNA) where: Base-Base interactions energy: -469.483 where: short stacking energy: -190.540 Base-Backbone interact. energy: -0.644 local terms energy: -214.607818 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. 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: -680.407550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.407550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.160322 (E_RNA) where: Base-Base interactions energy: -478.469 where: short stacking energy: -199.207 Base-Backbone interact. energy: -0.027 local terms energy: -202.664668 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.753 (S_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: 136 Temperature: 1.350000 Total energy: -549.085697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.085697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.231876 (E_RNA) where: Base-Base interactions energy: -392.447 where: short stacking energy: -148.728 Base-Backbone interact. energy: -1.008 local terms energy: -158.776289 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 3.146 (S_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: 137 Temperature: 0.900000 Total energy: -851.147545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.147545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.639296 (E_RNA) where: Base-Base interactions energy: -603.899 where: short stacking energy: -235.838 Base-Backbone interact. energy: -0.107 local terms energy: -247.633538 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -824.424273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.424273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.995339 (E_RNA) where: Base-Base interactions energy: -564.460 where: short stacking energy: -243.711 Base-Backbone interact. energy: -0.522 local terms energy: -260.013403 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -70.062 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -815.808094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.808094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.238781 (E_RNA) where: Base-Base interactions energy: -567.679 where: short stacking energy: -235.220 Base-Backbone interact. energy: -1.803 local terms energy: -246.757272 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: 0.431 (S_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: -810.622738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.622738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.983474 (E_RNA) where: Base-Base interactions energy: -563.968 where: short stacking energy: -238.317 Base-Backbone interact. energy: -0.963 local terms energy: -251.051669 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -69.710 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -738.510317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.510317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.501914 (E_RNA) where: Base-Base interactions energy: -522.049 where: short stacking energy: -221.207 Base-Backbone interact. energy: 2.517 local terms energy: -219.969646 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: 0.992 (S_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: 137 Temperature: 1.150000 Total energy: -750.398854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.398854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.828250 (E_RNA) where: Base-Base interactions energy: -521.446 where: short stacking energy: -224.610 Base-Backbone interact. energy: -0.881 local terms energy: -228.500553 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: 0.429 (S_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: 137 Temperature: 1.200000 Total energy: -671.039457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.039457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.347354 (E_RNA) where: Base-Base interactions energy: -484.119 where: short stacking energy: -200.822 Base-Backbone interact. energy: -0.370 local terms energy: -186.858045 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -697.861152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.861152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.884528 (E_RNA) where: Base-Base interactions energy: -481.753 where: short stacking energy: -216.479 Base-Backbone interact. energy: -1.928 local terms energy: -215.204021 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. 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: -637.431396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.431396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.260154 (E_RNA) where: Base-Base interactions energy: -450.489 where: short stacking energy: -181.425 Base-Backbone interact. energy: -1.597 local terms energy: -186.174773 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.829 (S_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: 137 Temperature: 1.350000 Total energy: -557.354390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.354390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.292489 (E_RNA) where: Base-Base interactions energy: -390.299 where: short stacking energy: -159.763 Base-Backbone interact. energy: -1.866 local terms energy: -167.127967 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 1.938 (S_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: 138 Temperature: 0.900000 Total energy: -856.503450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.503450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.933250 (E_RNA) where: Base-Base interactions energy: -601.819 where: short stacking energy: -246.072 Base-Backbone interact. energy: 0.519 local terms energy: -255.632949 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -841.430966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.430966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.659550 (E_RNA) where: Base-Base interactions energy: -598.793 where: short stacking energy: -253.251 Base-Backbone interact. energy: 0.354 local terms energy: -243.220330 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -67.428 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. 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: -811.772725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.772725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.450066 (E_RNA) where: Base-Base interactions energy: -580.118 where: short stacking energy: -241.288 Base-Backbone interact. energy: 2.748 local terms energy: -241.080617 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -62.586 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -801.558072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.558072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.905720 (E_RNA) where: Base-Base interactions energy: -555.791 where: short stacking energy: -233.388 Base-Backbone interact. energy: -1.884 local terms energy: -244.230346 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -66.831 Dist. restrs. and SS energy: 0.348 (S_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: 138 Temperature: 1.100000 Total energy: -774.709478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.709478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.163049 (E_RNA) where: Base-Base interactions energy: -543.514 where: short stacking energy: -242.657 Base-Backbone interact. energy: -2.341 local terms energy: -229.308056 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -734.585768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.585768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.128191 (E_RNA) where: Base-Base interactions energy: -505.275 where: short stacking energy: -205.374 Base-Backbone interact. energy: -3.733 local terms energy: -226.119890 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -734.659535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.659535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.731861 (E_RNA) where: Base-Base interactions energy: -507.743 where: short stacking energy: -205.667 Base-Backbone interact. energy: -1.284 local terms energy: -226.705298 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -62.078 Dist. restrs. and SS energy: 1.072 (S_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: 138 Temperature: 1.250000 Total energy: -637.590040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.590040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.743602 (E_RNA) where: Base-Base interactions energy: -434.622 where: short stacking energy: -183.835 Base-Backbone interact. energy: -1.248 local terms energy: -202.873753 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. 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: -676.212995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.212995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.192060 (E_RNA) where: Base-Base interactions energy: -466.944 where: short stacking energy: -189.144 Base-Backbone interact. energy: -1.921 local terms energy: -208.327206 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -56.487 Dist. restrs. and SS energy: 0.979 (S_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: 138 Temperature: 1.350000 Total energy: -627.243133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.243133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.266363 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -173.598 Base-Backbone interact. energy: -1.289 local terms energy: -207.496837 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 2.023 (S_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: 139 Temperature: 0.900000 Total energy: -849.502626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.502626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.722134 (E_RNA) where: Base-Base interactions energy: -590.646 where: short stacking energy: -241.383 Base-Backbone interact. energy: -0.571 local terms energy: -258.504893 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -840.666017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.666017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.912260 (E_RNA) where: Base-Base interactions energy: -593.293 where: short stacking energy: -254.269 Base-Backbone interact. energy: -0.847 local terms energy: -246.772357 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -67.393 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -824.764889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.764889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.323061 (E_RNA) where: Base-Base interactions energy: -593.739 where: short stacking energy: -233.854 Base-Backbone interact. energy: -0.648 local terms energy: -236.935268 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -72.752 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -797.277712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.277712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.768678 (E_RNA) where: Base-Base interactions energy: -564.455 where: short stacking energy: -235.669 Base-Backbone interact. energy: 1.728 local terms energy: -235.041290 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -67.566 Dist. restrs. and SS energy: 0.491 (S_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: 139 Temperature: 1.100000 Total energy: -765.356040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.356040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.719425 (E_RNA) where: Base-Base interactions energy: -529.287 where: short stacking energy: -234.792 Base-Backbone interact. energy: -0.961 local terms energy: -235.471514 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -62.842 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -743.464878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.464878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.591197 (E_RNA) where: Base-Base interactions energy: -516.300 where: short stacking energy: -212.143 Base-Backbone interact. energy: -1.472 local terms energy: -226.819304 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -57.808 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -708.270214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.270214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.741856 (E_RNA) where: Base-Base interactions energy: -475.345 where: short stacking energy: -205.088 Base-Backbone interact. energy: -2.576 local terms energy: -230.820742 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -693.346112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.346112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.252962 (E_RNA) where: Base-Base interactions energy: -473.927 where: short stacking energy: -203.070 Base-Backbone interact. energy: 0.429 local terms energy: -220.754262 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -650.886953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.886953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.025150 (E_RNA) where: Base-Base interactions energy: -438.094 where: short stacking energy: -178.375 Base-Backbone interact. energy: -1.003 local terms energy: -212.927873 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: 1.138 (S_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: 139 Temperature: 1.350000 Total energy: -615.097363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.097363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.523670 (E_RNA) where: Base-Base interactions energy: -432.395 where: short stacking energy: -169.455 Base-Backbone interact. energy: -1.602 local terms energy: -182.526752 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -844.360583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.360583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.520068 (E_RNA) where: Base-Base interactions energy: -572.412 where: short stacking energy: -243.566 Base-Backbone interact. energy: -0.598 local terms energy: -271.509798 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -70.555 Dist. restrs. and SS energy: 0.159 (S_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: 140 Temperature: 0.950000 Total energy: -839.686066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.686066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.373629 (E_RNA) where: Base-Base interactions energy: -597.555 where: short stacking energy: -240.061 Base-Backbone interact. energy: -0.784 local terms energy: -242.034478 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -65.846 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -826.355022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.355022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.792298 (E_RNA) where: Base-Base interactions energy: -588.110 where: short stacking energy: -245.017 Base-Backbone interact. energy: 3.048 local terms energy: -246.729984 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -783.413030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.413030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.746569 (E_RNA) where: Base-Base interactions energy: -546.888 where: short stacking energy: -218.503 Base-Backbone interact. energy: -1.445 local terms energy: -235.413635 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -62.230 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -772.711445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.711445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.636139 (E_RNA) where: Base-Base interactions energy: -540.352 where: short stacking energy: -241.438 Base-Backbone interact. energy: 0.205 local terms energy: -233.489415 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 0.925 (S_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: 140 Temperature: 1.150000 Total energy: -730.127088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.127088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.132806 (E_RNA) where: Base-Base interactions energy: -490.898 where: short stacking energy: -203.842 Base-Backbone interact. energy: -0.655 local terms energy: -239.579351 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -57.674 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -710.022815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.022815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.408928 (E_RNA) where: Base-Base interactions energy: -518.337 where: short stacking energy: -219.449 Base-Backbone interact. energy: -0.921 local terms energy: -191.150068 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -56.207 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -638.637447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.637447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.071786 (E_RNA) where: Base-Base interactions energy: -457.473 where: short stacking energy: -177.008 Base-Backbone interact. energy: -1.547 local terms energy: -180.051388 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.434 (S_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: 140 Temperature: 1.300000 Total energy: -651.521262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.521262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.138032 (E_RNA) where: Base-Base interactions energy: -456.442 where: short stacking energy: -181.004 Base-Backbone interact. energy: 0.564 local terms energy: -196.259837 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -634.748110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.748110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.399730 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.579 local terms energy: -202.985766 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -860.427698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.427698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.607519 (E_RNA) where: Base-Base interactions energy: -609.869 where: short stacking energy: -268.257 Base-Backbone interact. energy: -0.950 local terms energy: -249.788320 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -73.674 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. 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: -834.919933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.919933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.653463 (E_RNA) where: Base-Base interactions energy: -579.240 where: short stacking energy: -241.846 Base-Backbone interact. energy: -1.049 local terms energy: -261.364080 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -68.797 Dist. restrs. and SS energy: 6.734 (S_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: 141 Temperature: 1.000000 Total energy: -843.531400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.531400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.803412 (E_RNA) where: Base-Base interactions energy: -580.655 where: short stacking energy: -245.301 Base-Backbone interact. energy: -0.265 local terms energy: -262.884167 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -71.437 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -765.502891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.502891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.891894 (E_RNA) where: Base-Base interactions energy: -533.744 where: short stacking energy: -221.127 Base-Backbone interact. energy: -0.728 local terms energy: -231.420147 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -753.712354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.712354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.094903 (E_RNA) where: Base-Base interactions energy: -538.524 where: short stacking energy: -222.281 Base-Backbone interact. energy: -0.128 local terms energy: -215.443311 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -58.539 Dist. restrs. and SS energy: 0.383 (S_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: 141 Temperature: 1.150000 Total energy: -732.728272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.728272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.070621 (E_RNA) where: Base-Base interactions energy: -504.345 where: short stacking energy: -211.924 Base-Backbone interact. energy: -0.664 local terms energy: -228.061488 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -698.932495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.932495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.710190 (E_RNA) where: Base-Base interactions energy: -490.957 where: short stacking energy: -200.117 Base-Backbone interact. energy: 6.099 local terms energy: -214.852600 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -55.148 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -663.348764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.348764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.438349 (E_RNA) where: Base-Base interactions energy: -475.221 where: short stacking energy: -191.555 Base-Backbone interact. energy: -1.925 local terms energy: -186.292913 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -643.278631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.278631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.812775 (E_RNA) where: Base-Base interactions energy: -450.990 where: short stacking energy: -186.344 Base-Backbone interact. energy: -0.587 local terms energy: -192.235736 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -654.469982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.469982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.360193 (E_RNA) where: Base-Base interactions energy: -451.479 where: short stacking energy: -202.020 Base-Backbone interact. energy: -1.032 local terms energy: -202.849645 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. 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: -854.083335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.083335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.643739 (E_RNA) where: Base-Base interactions energy: -603.679 where: short stacking energy: -245.242 Base-Backbone interact. energy: 2.269 local terms energy: -258.233567 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -68.566 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -841.587988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.587988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.758593 (E_RNA) where: Base-Base interactions energy: -588.879 where: short stacking energy: -235.261 Base-Backbone interact. energy: -0.346 local terms energy: -252.533823 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -66.501 Dist. restrs. and SS energy: 0.171 (S_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: 142 Temperature: 1.000000 Total energy: -832.282936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.282936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.888198 (E_RNA) where: Base-Base interactions energy: -588.037 where: short stacking energy: -233.569 Base-Backbone interact. energy: -0.618 local terms energy: -244.232792 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -63.815 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -778.990876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.990876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.220717 (E_RNA) where: Base-Base interactions energy: -540.717 where: short stacking energy: -222.376 Base-Backbone interact. energy: 0.501 local terms energy: -239.004694 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -59.113 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -789.891148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.891148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.407810 (E_RNA) where: Base-Base interactions energy: -558.665 where: short stacking energy: -225.119 Base-Backbone interact. energy: -0.710 local terms energy: -231.032294 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -57.010 Dist. restrs. and SS energy: 0.517 (S_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: 142 Temperature: 1.150000 Total energy: -700.079372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.079372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.494797 (E_RNA) where: Base-Base interactions energy: -482.495 where: short stacking energy: -191.303 Base-Backbone interact. energy: -1.022 local terms energy: -216.977816 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -53.364 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -675.644474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.644474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.990290 (E_RNA) where: Base-Base interactions energy: -476.180 where: short stacking energy: -189.613 Base-Backbone interact. energy: -0.570 local terms energy: -199.240034 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -677.040281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.040281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.487297 (E_RNA) where: Base-Base interactions energy: -471.364 where: short stacking energy: -185.868 Base-Backbone interact. energy: -0.242 local terms energy: -205.881725 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -655.007545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.007545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.246252 (E_RNA) where: Base-Base interactions energy: -468.076 where: short stacking energy: -194.546 Base-Backbone interact. energy: -0.747 local terms energy: -187.422784 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 1.239 (S_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: 142 Temperature: 1.350000 Total energy: -643.560572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.560572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.145875 (E_RNA) where: Base-Base interactions energy: -440.217 where: short stacking energy: -178.549 Base-Backbone interact. energy: -1.769 local terms energy: -203.159807 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. 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: -870.683228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.683228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.251433 (E_RNA) where: Base-Base interactions energy: -606.380 where: short stacking energy: -254.998 Base-Backbone interact. energy: -0.712 local terms energy: -270.160343 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -77.545 Dist. restrs. and SS energy: 6.568 (S_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: 143 Temperature: 0.950000 Total energy: -853.544405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.544405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.819824 (E_RNA) where: Base-Base interactions energy: -604.873 where: short stacking energy: -253.359 Base-Backbone interact. energy: -0.123 local terms energy: -249.823029 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -73.024 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -818.731444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.731444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.359869 (E_RNA) where: Base-Base interactions energy: -571.698 where: short stacking energy: -241.602 Base-Backbone interact. energy: -1.432 local terms energy: -246.229214 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -764.181190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.181190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.505026 (E_RNA) where: Base-Base interactions energy: -528.951 where: short stacking energy: -215.136 Base-Backbone interact. energy: -0.854 local terms energy: -234.700747 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -59.373 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -758.580907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.580907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.059660 (E_RNA) where: Base-Base interactions energy: -516.436 where: short stacking energy: -213.419 Base-Backbone interact. energy: -1.319 local terms energy: -241.305102 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: 0.479 (S_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: 143 Temperature: 1.150000 Total energy: -708.550415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.550415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.785827 (E_RNA) where: Base-Base interactions energy: -496.600 where: short stacking energy: -211.880 Base-Backbone interact. energy: -0.349 local terms energy: -211.836717 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -716.452696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.452696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.851426 (E_RNA) where: Base-Base interactions energy: -499.864 where: short stacking energy: -192.262 Base-Backbone interact. energy: -0.406 local terms energy: -216.581067 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -54.133 Dist. restrs. and SS energy: 0.399 (S_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: 143 Temperature: 1.250000 Total energy: -697.714768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.714768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.276381 (E_RNA) where: Base-Base interactions energy: -496.091 where: short stacking energy: -204.601 Base-Backbone interact. energy: 1.724 local terms energy: -203.909000 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -667.467009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.467009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.801111 (E_RNA) where: Base-Base interactions energy: -477.198 where: short stacking energy: -207.913 Base-Backbone interact. energy: 4.078 local terms energy: -194.680538 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.334 (S_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: 143 Temperature: 1.350000 Total energy: -606.071832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.071832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.765315 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.166 local terms energy: -172.509485 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -872.809811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.809811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.060142 (E_RNA) where: Base-Base interactions energy: -623.272 where: short stacking energy: -263.816 Base-Backbone interact. energy: 0.515 local terms energy: -255.303211 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: 5.250 (S_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: 144 Temperature: 0.950000 Total energy: -857.650341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.650341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.415884 (E_RNA) where: Base-Base interactions energy: -611.942 where: short stacking energy: -228.054 Base-Backbone interact. energy: -2.159 local terms energy: -244.315066 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -44.365 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -827.587783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.587783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.770491 (E_RNA) where: Base-Base interactions energy: -565.276 where: short stacking energy: -244.771 Base-Backbone interact. energy: -1.727 local terms energy: -260.768076 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -72.604 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -780.568409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.568409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.995107 (E_RNA) where: Base-Base interactions energy: -535.044 where: short stacking energy: -220.235 Base-Backbone interact. energy: -0.820 local terms energy: -245.131670 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. 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: -772.989901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.989901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.500820 (E_RNA) where: Base-Base interactions energy: -566.354 where: short stacking energy: -228.430 Base-Backbone interact. energy: 1.534 local terms energy: -208.681104 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -61.025 Dist. restrs. and SS energy: 0.511 (S_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: 144 Temperature: 1.150000 Total energy: -691.318540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.318540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.027644 (E_RNA) where: Base-Base interactions energy: -474.380 where: short stacking energy: -192.115 Base-Backbone interact. energy: -0.743 local terms energy: -216.905115 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -58.538 Dist. restrs. and SS energy: 0.709 (S_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: 144 Temperature: 1.200000 Total energy: -695.342431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.342431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.103159 (E_RNA) where: Base-Base interactions energy: -480.769 where: short stacking energy: -197.941 Base-Backbone interact. energy: -1.318 local terms energy: -214.016226 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -57.128 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -699.219198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.219198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.007631 (E_RNA) where: Base-Base interactions energy: -498.799 where: short stacking energy: -191.733 Base-Backbone interact. energy: 1.443 local terms energy: -202.652015 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -655.540355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.540355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.616137 (E_RNA) where: Base-Base interactions energy: -455.250 where: short stacking energy: -196.709 Base-Backbone interact. energy: -1.869 local terms energy: -199.497419 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 1.076 (S_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: 144 Temperature: 1.350000 Total energy: -601.477164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.477164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.620125 (E_RNA) where: Base-Base interactions energy: -402.169 where: short stacking energy: -165.080 Base-Backbone interact. energy: 1.434 local terms energy: -201.884343 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -863.109474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.109474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.903178 (E_RNA) where: Base-Base interactions energy: -606.112 where: short stacking energy: -242.836 Base-Backbone interact. energy: 1.850 local terms energy: -265.641467 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -72.749 Dist. restrs. and SS energy: 6.794 (S_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: 145 Temperature: 0.950000 Total energy: -855.012293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.012293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.231061 (E_RNA) where: Base-Base interactions energy: -601.052 where: short stacking energy: -231.442 Base-Backbone interact. energy: -1.143 local terms energy: -253.036034 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -63.498 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -830.366502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.366502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.655182 (E_RNA) where: Base-Base interactions energy: -571.006 where: short stacking energy: -256.408 Base-Backbone interact. energy: -1.095 local terms energy: -258.554450 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -72.567 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. 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: -786.810402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.810402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.591747 (E_RNA) where: Base-Base interactions energy: -560.366 where: short stacking energy: -227.897 Base-Backbone interact. energy: 1.429 local terms energy: -228.654688 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -61.744 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -770.012870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.012870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.481977 (E_RNA) where: Base-Base interactions energy: -540.321 where: short stacking energy: -224.998 Base-Backbone interact. energy: -0.692 local terms energy: -230.468601 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: 1.469 (S_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: 145 Temperature: 1.150000 Total energy: -719.160704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.160704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.950723 (E_RNA) where: Base-Base interactions energy: -498.815 where: short stacking energy: -209.581 Base-Backbone interact. energy: 0.152 local terms energy: -221.287922 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 0.790 (S_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: 145 Temperature: 1.200000 Total energy: -714.114622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.114622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.999924 (E_RNA) where: Base-Base interactions energy: -493.401 where: short stacking energy: -202.216 Base-Backbone interact. energy: -0.274 local terms energy: -221.325563 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -693.716883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.716883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.083654 (E_RNA) where: Base-Base interactions energy: -483.310 where: short stacking energy: -198.279 Base-Backbone interact. energy: 0.419 local terms energy: -211.192418 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. 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: -646.768194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.768194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.169921 (E_RNA) where: Base-Base interactions energy: -459.849 where: short stacking energy: -187.609 Base-Backbone interact. energy: 6.043 local terms energy: -193.364032 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.402 (S_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: 145 Temperature: 1.350000 Total energy: -595.991752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.991752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.570786 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.971 local terms energy: -184.542669 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 2.579 (S_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: 146 Temperature: 0.900000 Total energy: -875.357575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.357575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.527065 (E_RNA) where: Base-Base interactions energy: -628.244 where: short stacking energy: -251.788 Base-Backbone interact. energy: -1.034 local terms energy: -246.249397 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -853.672637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.672637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.436252 (E_RNA) where: Base-Base interactions energy: -587.257 where: short stacking energy: -244.629 Base-Backbone interact. energy: -2.898 local terms energy: -269.281608 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -823.233730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.233730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.859362 (E_RNA) where: Base-Base interactions energy: -573.763 where: short stacking energy: -250.201 Base-Backbone interact. energy: -0.322 local terms energy: -249.775094 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -68.807 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. 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: -794.337205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.337205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.021327 (E_RNA) where: Base-Base interactions energy: -559.901 where: short stacking energy: -240.932 Base-Backbone interact. energy: -1.518 local terms energy: -233.602208 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: 0.684 (S_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: 146 Temperature: 1.100000 Total energy: -754.356471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.356471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.138539 (E_RNA) where: Base-Base interactions energy: -530.868 where: short stacking energy: -215.015 Base-Backbone interact. energy: -1.173 local terms energy: -223.098089 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -722.846772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.846772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.127942 (E_RNA) where: Base-Base interactions energy: -495.449 where: short stacking energy: -221.361 Base-Backbone interact. energy: -0.506 local terms energy: -228.173486 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -54.804 Dist. restrs. and SS energy: 1.281 (S_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: 146 Temperature: 1.200000 Total energy: -703.505823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.505823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.536742 (E_RNA) where: Base-Base interactions energy: -500.947 where: short stacking energy: -199.639 Base-Backbone interact. energy: -0.685 local terms energy: -202.904721 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -684.103591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.103591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.754969 (E_RNA) where: Base-Base interactions energy: -486.578 where: short stacking energy: -217.595 Base-Backbone interact. energy: -1.065 local terms energy: -197.111681 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -61.395 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. 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: -644.810947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.810947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.852773 (E_RNA) where: Base-Base interactions energy: -458.100 where: short stacking energy: -196.998 Base-Backbone interact. energy: -0.874 local terms energy: -186.878661 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -657.202590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.202590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.176749 (E_RNA) where: Base-Base interactions energy: -458.699 where: short stacking energy: -198.020 Base-Backbone interact. energy: 0.383 local terms energy: -202.860729 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -55.877 Dist. restrs. and SS energy: 3.974 (S_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: 147 Temperature: 0.900000 Total energy: -871.798921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.798921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.207575 (E_RNA) where: Base-Base interactions energy: -600.976 where: short stacking energy: -250.742 Base-Backbone interact. energy: -1.801 local terms energy: -269.430536 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -70.646 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -842.733686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.733686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.074370 (E_RNA) where: Base-Base interactions energy: -580.410 where: short stacking energy: -247.187 Base-Backbone interact. energy: -0.957 local terms energy: -261.706648 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -71.144 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. 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: -813.002135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.002135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.586090 (E_RNA) where: Base-Base interactions energy: -566.741 where: short stacking energy: -231.309 Base-Backbone interact. energy: -1.270 local terms energy: -251.575090 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -788.072189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.072189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.472501 (E_RNA) where: Base-Base interactions energy: -563.411 where: short stacking energy: -236.195 Base-Backbone interact. energy: -0.709 local terms energy: -224.352214 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -62.097 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -785.145618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.145618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.499484 (E_RNA) where: Base-Base interactions energy: -562.172 where: short stacking energy: -238.421 Base-Backbone interact. energy: 1.815 local terms energy: -225.142830 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -64.807 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -735.217329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.217329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.403194 (E_RNA) where: Base-Base interactions energy: -514.411 where: short stacking energy: -206.474 Base-Backbone interact. energy: -2.209 local terms energy: -218.783091 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -53.511 Dist. restrs. and SS energy: 0.186 (S_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: 147 Temperature: 1.200000 Total energy: -691.220572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.220572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.173521 (E_RNA) where: Base-Base interactions energy: -477.706 where: short stacking energy: -191.448 Base-Backbone interact. energy: -0.041 local terms energy: -214.426373 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -678.056763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.056763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.575243 (E_RNA) where: Base-Base interactions energy: -485.933 where: short stacking energy: -195.141 Base-Backbone interact. energy: 0.405 local terms energy: -193.047056 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -681.610615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.610615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.701940 (E_RNA) where: Base-Base interactions energy: -484.943 where: short stacking energy: -205.580 Base-Backbone interact. energy: 0.343 local terms energy: -198.102084 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -53.226 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -652.858725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.858725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.001316 (E_RNA) where: Base-Base interactions energy: -442.093 where: short stacking energy: -179.084 Base-Backbone interact. energy: 1.863 local terms energy: -214.771125 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -55.780 Dist. restrs. and SS energy: 2.143 (S_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: 148 Temperature: 0.900000 Total energy: -866.761535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.761535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.072046 (E_RNA) where: Base-Base interactions energy: -607.712 where: short stacking energy: -241.105 Base-Backbone interact. energy: 1.160 local terms energy: -260.520284 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -44.446 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -844.425339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.425339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.098502 (E_RNA) where: Base-Base interactions energy: -587.524 where: short stacking energy: -246.675 Base-Backbone interact. energy: -0.955 local terms energy: -256.619113 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -71.022 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -837.901622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.901622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.584100 (E_RNA) where: Base-Base interactions energy: -572.077 where: short stacking energy: -240.626 Base-Backbone interact. energy: -1.360 local terms energy: -270.146984 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -72.241 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -786.348990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.348990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.037612 (E_RNA) where: Base-Base interactions energy: -537.308 where: short stacking energy: -233.141 Base-Backbone interact. energy: -0.952 local terms energy: -248.777868 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -785.888722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.888722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.458092 (E_RNA) where: Base-Base interactions energy: -557.832 where: short stacking energy: -230.373 Base-Backbone interact. energy: -1.307 local terms energy: -227.319174 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -66.855 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -719.433845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.433845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.437768 (E_RNA) where: Base-Base interactions energy: -495.464 where: short stacking energy: -199.621 Base-Backbone interact. energy: -0.993 local terms energy: -223.980978 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 1.004 (S_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: 148 Temperature: 1.200000 Total energy: -709.525874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.525874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.349435 (E_RNA) where: Base-Base interactions energy: -494.767 where: short stacking energy: -203.022 Base-Backbone interact. energy: -1.201 local terms energy: -215.380643 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -690.516324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.516324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.134628 (E_RNA) where: Base-Base interactions energy: -491.330 where: short stacking energy: -200.776 Base-Backbone interact. energy: 0.074 local terms energy: -199.878681 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -660.342960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.342960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.845957 (E_RNA) where: Base-Base interactions energy: -472.085 where: short stacking energy: -187.666 Base-Backbone interact. energy: 0.001 local terms energy: -188.762612 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.503 (S_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: 148 Temperature: 1.350000 Total energy: -629.902478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.902478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.896796 (E_RNA) where: Base-Base interactions energy: -443.973 where: short stacking energy: -178.594 Base-Backbone interact. energy: 0.522 local terms energy: -187.445635 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.994 (S_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: 149 Temperature: 0.900000 Total energy: -866.027187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.027187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.201026 (E_RNA) where: Base-Base interactions energy: -616.781 where: short stacking energy: -242.223 Base-Backbone interact. energy: -0.693 local terms energy: -248.726612 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -65.572 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -855.283565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.283565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.413894 (E_RNA) where: Base-Base interactions energy: -605.361 where: short stacking energy: -262.527 Base-Backbone interact. energy: -1.029 local terms energy: -254.023349 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -77.573 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -857.768547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.768547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.181522 (E_RNA) where: Base-Base interactions energy: -601.548 where: short stacking energy: -261.211 Base-Backbone interact. energy: 3.813 local terms energy: -260.446577 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -81.326 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -778.849543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.849543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.564730 (E_RNA) where: Base-Base interactions energy: -544.843 where: short stacking energy: -233.931 Base-Backbone interact. energy: -1.748 local terms energy: -232.973634 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -61.289 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -791.281535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.281535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.548032 (E_RNA) where: Base-Base interactions energy: -560.572 where: short stacking energy: -243.003 Base-Backbone interact. energy: 0.267 local terms energy: -231.242866 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: 0.266 (S_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: 149 Temperature: 1.150000 Total energy: -726.973323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.973323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.566447 (E_RNA) where: Base-Base interactions energy: -497.650 where: short stacking energy: -213.185 Base-Backbone interact. energy: -0.416 local terms energy: -229.500484 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. 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: -692.009096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.009096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.591175 (E_RNA) where: Base-Base interactions energy: -496.356 where: short stacking energy: -205.520 Base-Backbone interact. energy: -0.867 local terms energy: -195.369048 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -660.020683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.020683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.593128 (E_RNA) where: Base-Base interactions energy: -468.016 where: short stacking energy: -198.089 Base-Backbone interact. energy: 1.073 local terms energy: -193.649572 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -676.494215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.494215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.929655 (E_RNA) where: Base-Base interactions energy: -470.319 where: short stacking energy: -188.624 Base-Backbone interact. energy: 5.805 local terms energy: -213.415094 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -56.372 Dist. restrs. and SS energy: 1.435 (S_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: 149 Temperature: 1.350000 Total energy: -618.299856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.299856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.448962 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.852 local terms energy: -200.987152 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 1.149 (S_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: 150 Temperature: 0.900000 Total energy: -870.111916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.111916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.322056 (E_RNA) where: Base-Base interactions energy: -599.475 where: short stacking energy: -261.526 Base-Backbone interact. energy: -1.235 local terms energy: -269.611762 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -71.557 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -813.267992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.267992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.033948 (E_RNA) where: Base-Base interactions energy: -559.646 where: short stacking energy: -235.604 Base-Backbone interact. energy: 0.844 local terms energy: -260.231384 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -73.290 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -831.012417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.012417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.100336 (E_RNA) where: Base-Base interactions energy: -576.586 where: short stacking energy: -244.229 Base-Backbone interact. energy: 0.431 local terms energy: -254.944541 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -69.976 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -782.341469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.341469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.707735 (E_RNA) where: Base-Base interactions energy: -564.234 where: short stacking energy: -236.089 Base-Backbone interact. energy: -0.606 local terms energy: -217.867726 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -761.433585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.433585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.875942 (E_RNA) where: Base-Base interactions energy: -551.752 where: short stacking energy: -228.071 Base-Backbone interact. energy: 4.548 local terms energy: -214.672404 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 0.442 (S_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: -740.718772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.718772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.464741 (E_RNA) where: Base-Base interactions energy: -497.579 where: short stacking energy: -210.770 Base-Backbone interact. energy: 0.767 local terms energy: -244.652854 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -60.030 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -665.972770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.972770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.174848 (E_RNA) where: Base-Base interactions energy: -477.415 where: short stacking energy: -172.905 Base-Backbone interact. energy: -1.662 local terms energy: -187.097463 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.202 (S_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: 150 Temperature: 1.250000 Total energy: -656.949773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.949773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.505450 (E_RNA) where: Base-Base interactions energy: -457.857 where: short stacking energy: -176.476 Base-Backbone interact. energy: 1.264 local terms energy: -200.912359 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.556 (S_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: 150 Temperature: 1.300000 Total energy: -678.495093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.495093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.259900 (E_RNA) where: Base-Base interactions energy: -463.585 where: short stacking energy: -201.825 Base-Backbone interact. energy: -0.315 local terms energy: -215.359689 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -635.085598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.085598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.740888 (E_RNA) where: Base-Base interactions energy: -441.675 where: short stacking energy: -182.211 Base-Backbone interact. energy: -1.064 local terms energy: -193.002053 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.655 (S_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: 151 Temperature: 0.900000 Total energy: -865.634855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.634855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.016525 (E_RNA) where: Base-Base interactions energy: -624.340 where: short stacking energy: -247.541 Base-Backbone interact. energy: -1.311 local terms energy: -240.364938 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -65.539 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -835.386987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.386987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.560605 (E_RNA) where: Base-Base interactions energy: -576.669 where: short stacking energy: -249.697 Base-Backbone interact. energy: -1.940 local terms energy: -260.951822 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -72.749 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -823.089144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.089144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.653251 (E_RNA) where: Base-Base interactions energy: -558.528 where: short stacking energy: -224.372 Base-Backbone interact. energy: -1.139 local terms energy: -263.986046 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -70.961 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -815.540007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.540007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.958055 (E_RNA) where: Base-Base interactions energy: -565.259 where: short stacking energy: -238.809 Base-Backbone interact. energy: -0.723 local terms energy: -249.976289 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: 0.418 (S_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: 151 Temperature: 1.100000 Total energy: -773.929514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.929514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.147897 (E_RNA) where: Base-Base interactions energy: -531.049 where: short stacking energy: -216.421 Base-Backbone interact. energy: -1.261 local terms energy: -241.837603 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -719.687358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.687358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.691428 (E_RNA) where: Base-Base interactions energy: -500.234 where: short stacking energy: -204.573 Base-Backbone interact. energy: -0.603 local terms energy: -219.854867 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 1.004 (S_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: 151 Temperature: 1.200000 Total energy: -728.192782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.192782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.886199 (E_RNA) where: Base-Base interactions energy: -511.966 where: short stacking energy: -208.213 Base-Backbone interact. energy: -1.873 local terms energy: -215.047212 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -58.666 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -692.352867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.352867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.782792 (E_RNA) where: Base-Base interactions energy: -475.586 where: short stacking energy: -196.817 Base-Backbone interact. energy: -1.079 local terms energy: -216.117788 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 0.430 (S_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: 151 Temperature: 1.300000 Total energy: -683.217940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.217940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.074403 (E_RNA) where: Base-Base interactions energy: -498.875 where: short stacking energy: -203.619 Base-Backbone interact. energy: -0.960 local terms energy: -184.239266 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -618.788076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.788076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.175486 (E_RNA) where: Base-Base interactions energy: -442.520 where: short stacking energy: -174.459 Base-Backbone interact. energy: -1.236 local terms energy: -176.419298 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -853.057339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.057339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.944367 (E_RNA) where: Base-Base interactions energy: -605.778 where: short stacking energy: -252.134 Base-Backbone interact. energy: -2.313 local terms energy: -250.853748 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: 5.887 (S_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: 152 Temperature: 0.950000 Total energy: -851.006907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.006907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.000326 (E_RNA) where: Base-Base interactions energy: -615.756 where: short stacking energy: -236.055 Base-Backbone interact. energy: -0.661 local terms energy: -235.583029 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -68.176 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -825.152150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.152150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.848360 (E_RNA) where: Base-Base interactions energy: -570.991 where: short stacking energy: -237.601 Base-Backbone interact. energy: -0.771 local terms energy: -254.086006 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -69.042 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -785.343488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.343488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.865545 (E_RNA) where: Base-Base interactions energy: -561.716 where: short stacking energy: -236.466 Base-Backbone interact. energy: -0.612 local terms energy: -223.537233 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -60.456 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -728.874198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.874198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.332667 (E_RNA) where: Base-Base interactions energy: -515.584 where: short stacking energy: -214.246 Base-Backbone interact. energy: -0.553 local terms energy: -213.195789 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.458 (S_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: 152 Temperature: 1.150000 Total energy: -710.995577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.995577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.171462 (E_RNA) where: Base-Base interactions energy: -494.020 where: short stacking energy: -210.698 Base-Backbone interact. energy: -0.849 local terms energy: -216.302785 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -55.567 Dist. restrs. and SS energy: 0.176 (S_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: 152 Temperature: 1.200000 Total energy: -719.466073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.466073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.864382 (E_RNA) where: Base-Base interactions energy: -497.420 where: short stacking energy: -207.835 Base-Backbone interact. energy: 1.001 local terms energy: -223.445860 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.398 (S_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: 152 Temperature: 1.250000 Total energy: -666.108269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.108269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.700927 (E_RNA) where: Base-Base interactions energy: -472.419 where: short stacking energy: -194.761 Base-Backbone interact. energy: 1.881 local terms energy: -196.162985 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -683.789184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.789184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.275259 (E_RNA) where: Base-Base interactions energy: -482.009 where: short stacking energy: -211.775 Base-Backbone interact. energy: -0.421 local terms energy: -201.845451 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -619.832610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.832610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.740923 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -183.894 Base-Backbone interact. energy: 0.404 local terms energy: -186.995451 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -853.259157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.259157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.169838 (E_RNA) where: Base-Base interactions energy: -598.999 where: short stacking energy: -263.274 Base-Backbone interact. energy: -2.098 local terms energy: -258.073423 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -69.468 Dist. restrs. and SS energy: 5.911 (S_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: 153 Temperature: 0.950000 Total energy: -840.128255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.128255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.496305 (E_RNA) where: Base-Base interactions energy: -603.777 where: short stacking energy: -222.907 Base-Backbone interact. energy: -2.209 local terms energy: -234.510299 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -62.265 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -813.690918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.690918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.861756 (E_RNA) where: Base-Base interactions energy: -567.550 where: short stacking energy: -241.703 Base-Backbone interact. energy: -0.734 local terms energy: -245.578193 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -69.806 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -774.188751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.188751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.920218 (E_RNA) where: Base-Base interactions energy: -556.552 where: short stacking energy: -219.093 Base-Backbone interact. energy: -1.149 local terms energy: -217.218846 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -57.111 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -733.542861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.542861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.008635 (E_RNA) where: Base-Base interactions energy: -507.737 where: short stacking energy: -217.667 Base-Backbone interact. energy: -1.292 local terms energy: -224.979616 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -65.671 Dist. restrs. and SS energy: 0.466 (S_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: 153 Temperature: 1.150000 Total energy: -766.277234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.277234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.800614 (E_RNA) where: Base-Base interactions energy: -531.103 where: short stacking energy: -222.878 Base-Backbone interact. energy: -0.940 local terms energy: -234.757592 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -65.844 Dist. restrs. and SS energy: 0.523 (S_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: 153 Temperature: 1.200000 Total energy: -683.909255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.909255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.247530 (E_RNA) where: Base-Base interactions energy: -482.808 where: short stacking energy: -191.827 Base-Backbone interact. energy: 0.722 local terms energy: -202.160623 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -639.779779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.779779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.050455 (E_RNA) where: Base-Base interactions energy: -462.354 where: short stacking energy: -189.038 Base-Backbone interact. energy: -0.374 local terms energy: -178.322218 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -649.831389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.831389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.835322 (E_RNA) where: Base-Base interactions energy: -477.874 where: short stacking energy: -189.585 Base-Backbone interact. energy: 2.059 local terms energy: -175.020128 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -620.407063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.407063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.156067 (E_RNA) where: Base-Base interactions energy: -451.539 where: short stacking energy: -188.057 Base-Backbone interact. energy: 4.888 local terms energy: -174.505308 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -853.510843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.510843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.211030 (E_RNA) where: Base-Base interactions energy: -598.857 where: short stacking energy: -247.250 Base-Backbone interact. energy: -0.921 local terms energy: -259.432865 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -73.317 Dist. restrs. and SS energy: 5.700 (S_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: 154 Temperature: 0.950000 Total energy: -878.689319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.689319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.971699 (E_RNA) where: Base-Base interactions energy: -628.334 where: short stacking energy: -243.452 Base-Backbone interact. energy: -0.235 local terms energy: -250.403586 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -66.757 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -804.502569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.502569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.103062 (E_RNA) where: Base-Base interactions energy: -550.513 where: short stacking energy: -238.037 Base-Backbone interact. energy: -1.176 local terms energy: -253.414029 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. 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: -768.825065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.825065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.251136 (E_RNA) where: Base-Base interactions energy: -527.494 where: short stacking energy: -224.963 Base-Backbone interact. energy: -1.359 local terms energy: -240.397931 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -56.075 Dist. restrs. and SS energy: 0.426 (S_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: 154 Temperature: 1.100000 Total energy: -745.764128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.764128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.791762 (E_RNA) where: Base-Base interactions energy: -518.385 where: short stacking energy: -209.718 Base-Backbone interact. energy: 0.040 local terms energy: -228.446827 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -54.554 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -705.870847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.870847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.339356 (E_RNA) where: Base-Base interactions energy: -496.330 where: short stacking energy: -216.024 Base-Backbone interact. energy: -1.009 local terms energy: -210.000518 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. 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: -662.064130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.064130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.015708 (E_RNA) where: Base-Base interactions energy: -442.754 where: short stacking energy: -186.886 Base-Backbone interact. energy: -0.423 local terms energy: -219.838754 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.952 (S_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: 154 Temperature: 1.250000 Total energy: -693.551846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.551846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.004352 (E_RNA) where: Base-Base interactions energy: -482.393 where: short stacking energy: -204.723 Base-Backbone interact. energy: 1.409 local terms energy: -213.021056 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -640.521553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.521553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.040422 (E_RNA) where: Base-Base interactions energy: -441.556 where: short stacking energy: -177.950 Base-Backbone interact. energy: -0.293 local terms energy: -202.191488 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -624.785204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.785204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.508138 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -169.582 Base-Backbone interact. energy: 7.711 local terms energy: -201.519272 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -855.666221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.666221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.828312 (E_RNA) where: Base-Base interactions energy: -602.208 where: short stacking energy: -256.420 Base-Backbone interact. energy: -2.451 local terms energy: -256.169288 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -77.446 Dist. restrs. and SS energy: 5.162 (S_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: 155 Temperature: 0.950000 Total energy: -869.920919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.920919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.434077 (E_RNA) where: Base-Base interactions energy: -617.040 where: short stacking energy: -237.705 Base-Backbone interact. energy: -0.024 local terms energy: -253.369370 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -69.414 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -824.583910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.583910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.973183 (E_RNA) where: Base-Base interactions energy: -576.445 where: short stacking energy: -243.681 Base-Backbone interact. energy: -0.506 local terms energy: -248.022148 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -70.040 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. 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: -765.966255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.966255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.106048 (E_RNA) where: Base-Base interactions energy: -545.658 where: short stacking energy: -221.056 Base-Backbone interact. energy: -1.622 local terms energy: -218.826045 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.140 (S_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: 155 Temperature: 1.100000 Total energy: -754.574783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.574783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.092196 (E_RNA) where: Base-Base interactions energy: -503.922 where: short stacking energy: -220.985 Base-Backbone interact. energy: -1.092 local terms energy: -250.078654 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -60.747 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -721.535339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.535339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.105499 (E_RNA) where: Base-Base interactions energy: -483.371 where: short stacking energy: -211.864 Base-Backbone interact. energy: -0.909 local terms energy: -237.825340 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -58.408 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. 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: -692.705930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.705930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.014575 (E_RNA) where: Base-Base interactions energy: -495.723 where: short stacking energy: -193.273 Base-Backbone interact. energy: -0.263 local terms energy: -197.027880 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.309 (S_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: 155 Temperature: 1.250000 Total energy: -689.276313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.276313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.261223 (E_RNA) where: Base-Base interactions energy: -481.462 where: short stacking energy: -193.270 Base-Backbone interact. energy: -1.243 local terms energy: -207.556549 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -58.267 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -640.281531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.281531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.295286 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -176.925 Base-Backbone interact. energy: -0.202 local terms energy: -197.091651 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -616.564055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.564055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.168968 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.652 local terms energy: -185.214530 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.605 (S_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: 156 Temperature: 0.900000 Total energy: -893.975579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.975579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.488259 (E_RNA) where: Base-Base interactions energy: -641.404 where: short stacking energy: -251.319 Base-Backbone interact. energy: -0.494 local terms energy: -252.589413 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -64.489 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -852.482403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.482403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.571357 (E_RNA) where: Base-Base interactions energy: -605.503 where: short stacking energy: -251.154 Base-Backbone interact. energy: -1.131 local terms energy: -251.936486 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -809.749411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.749411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.071047 (E_RNA) where: Base-Base interactions energy: -555.803 where: short stacking energy: -221.464 Base-Backbone interact. energy: -1.961 local terms energy: -252.307680 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -783.293386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.293386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.124184 (E_RNA) where: Base-Base interactions energy: -554.940 where: short stacking energy: -235.731 Base-Backbone interact. energy: -1.825 local terms energy: -227.359247 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: 0.831 (S_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: 156 Temperature: 1.100000 Total energy: -766.233871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.233871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.543891 (E_RNA) where: Base-Base interactions energy: -548.480 where: short stacking energy: -215.430 Base-Backbone interact. energy: -1.724 local terms energy: -216.340310 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -699.862846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.862846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.363142 (E_RNA) where: Base-Base interactions energy: -491.342 where: short stacking energy: -201.952 Base-Backbone interact. energy: -0.484 local terms energy: -208.536588 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. 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: -697.784715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.784715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.401076 (E_RNA) where: Base-Base interactions energy: -501.121 where: short stacking energy: -204.405 Base-Backbone interact. energy: -0.231 local terms energy: -197.049250 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.616 (S_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: 156 Temperature: 1.250000 Total energy: -692.183881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.183881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.709508 (E_RNA) where: Base-Base interactions energy: -474.369 where: short stacking energy: -193.635 Base-Backbone interact. energy: 2.400 local terms energy: -220.740046 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -639.478073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.478073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.665791 (E_RNA) where: Base-Base interactions energy: -448.621 where: short stacking energy: -182.810 Base-Backbone interact. energy: -2.159 local terms energy: -188.885118 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -623.359301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.359301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.895243 (E_RNA) where: Base-Base interactions energy: -434.789 where: short stacking energy: -185.501 Base-Backbone interact. energy: -0.573 local terms energy: -189.532362 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 1.536 (S_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: 157 Temperature: 0.900000 Total energy: -883.054836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.054836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.612205 (E_RNA) where: Base-Base interactions energy: -630.267 where: short stacking energy: -234.229 Base-Backbone interact. energy: 0.217 local terms energy: -253.562299 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -66.015 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -825.164863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.164863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.831971 (E_RNA) where: Base-Base interactions energy: -576.657 where: short stacking energy: -233.411 Base-Backbone interact. energy: -0.500 local terms energy: -254.674286 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -69.663 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -819.706693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.706693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.052603 (E_RNA) where: Base-Base interactions energy: -575.345 where: short stacking energy: -238.970 Base-Backbone interact. energy: -0.715 local terms energy: -243.992533 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -779.838261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.838261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.233779 (E_RNA) where: Base-Base interactions energy: -542.652 where: short stacking energy: -231.215 Base-Backbone interact. energy: -0.473 local terms energy: -237.109052 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -69.221 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -783.369808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.369808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.614907 (E_RNA) where: Base-Base interactions energy: -549.198 where: short stacking energy: -225.878 Base-Backbone interact. energy: 0.385 local terms energy: -234.802575 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -62.495 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -739.871012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.871012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.320455 (E_RNA) where: Base-Base interactions energy: -517.480 where: short stacking energy: -226.675 Base-Backbone interact. energy: -1.671 local terms energy: -221.169425 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -65.098 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -702.159863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.159863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.361381 (E_RNA) where: Base-Base interactions energy: -473.587 where: short stacking energy: -203.129 Base-Backbone interact. energy: -0.346 local terms energy: -229.428122 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: 1.202 (S_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: 157 Temperature: 1.250000 Total energy: -697.225255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.225255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.591656 (E_RNA) where: Base-Base interactions energy: -495.535 where: short stacking energy: -203.674 Base-Backbone interact. energy: -1.979 local terms energy: -200.077552 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -652.916569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.916569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.034635 (E_RNA) where: Base-Base interactions energy: -456.930 where: short stacking energy: -186.954 Base-Backbone interact. energy: -1.492 local terms energy: -195.613380 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -611.874325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.874325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.514366 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -178.249 Base-Backbone interact. energy: 0.511 local terms energy: -198.555665 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -843.544867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.544867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.576184 (E_RNA) where: Base-Base interactions energy: -594.947 where: short stacking energy: -256.766 Base-Backbone interact. energy: 0.788 local terms energy: -254.417041 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -69.616 Dist. restrs. and SS energy: 5.031 (S_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: 158 Temperature: 0.950000 Total energy: -876.290165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.290165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.762173 (E_RNA) where: Base-Base interactions energy: -639.733 where: short stacking energy: -242.119 Base-Backbone interact. energy: -0.300 local terms energy: -236.729970 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -63.514 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -820.999593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.999593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.036667 (E_RNA) where: Base-Base interactions energy: -580.098 where: short stacking energy: -251.663 Base-Backbone interact. energy: -1.623 local terms energy: -240.315769 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -70.628 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -797.638806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.638806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.117656 (E_RNA) where: Base-Base interactions energy: -558.725 where: short stacking energy: -234.352 Base-Backbone interact. energy: -1.792 local terms energy: -237.600853 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -61.239 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -746.957545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.957545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.559786 (E_RNA) where: Base-Base interactions energy: -509.458 where: short stacking energy: -211.543 Base-Backbone interact. energy: 2.175 local terms energy: -240.276810 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -746.377804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.377804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.205886 (E_RNA) where: Base-Base interactions energy: -514.692 where: short stacking energy: -211.475 Base-Backbone interact. energy: -0.253 local terms energy: -232.260745 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -686.830529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.830529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.786500 (E_RNA) where: Base-Base interactions energy: -482.142 where: short stacking energy: -197.302 Base-Backbone interact. energy: -0.444 local terms energy: -205.200374 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -57.426 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -707.214312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.214312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.838587 (E_RNA) where: Base-Base interactions energy: -501.205 where: short stacking energy: -202.362 Base-Backbone interact. energy: 0.101 local terms energy: -206.735488 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -632.770318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.770318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.229230 (E_RNA) where: Base-Base interactions energy: -439.407 where: short stacking energy: -170.419 Base-Backbone interact. energy: -1.990 local terms energy: -192.831996 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -660.841193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.841193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.443182 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -186.469 Base-Backbone interact. energy: -1.380 local terms energy: -219.504278 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -859.531829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.531829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.778176 (E_RNA) where: Base-Base interactions energy: -596.053 where: short stacking energy: -241.214 Base-Backbone interact. energy: -0.993 local terms energy: -268.731739 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -73.453 Dist. restrs. and SS energy: 6.246 (S_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: 159 Temperature: 0.950000 Total energy: -886.503856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.503856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.692966 (E_RNA) where: Base-Base interactions energy: -640.137 where: short stacking energy: -251.646 Base-Backbone interact. energy: -0.601 local terms energy: -245.955045 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -62.099 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -828.459677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.459677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.632409 (E_RNA) where: Base-Base interactions energy: -580.541 where: short stacking energy: -237.417 Base-Backbone interact. energy: -1.793 local terms energy: -246.298590 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -63.468 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. 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: -790.565489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.565489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.284884 (E_RNA) where: Base-Base interactions energy: -548.484 where: short stacking energy: -227.904 Base-Backbone interact. energy: -0.864 local terms energy: -241.936676 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -62.316 Dist. restrs. and SS energy: 0.719 (S_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: 159 Temperature: 1.100000 Total energy: -762.064868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.064868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.488001 (E_RNA) where: Base-Base interactions energy: -541.290 where: short stacking energy: -232.778 Base-Backbone interact. energy: -2.127 local terms energy: -219.071073 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -65.717 Dist. restrs. and SS energy: 0.423 (S_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: 159 Temperature: 1.150000 Total energy: -718.660307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.660307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.132388 (E_RNA) where: Base-Base interactions energy: -493.151 where: short stacking energy: -206.329 Base-Backbone interact. energy: 1.042 local terms energy: -227.023648 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -55.465 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. 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: -726.552776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.552776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.221051 (E_RNA) where: Base-Base interactions energy: -504.519 where: short stacking energy: -194.563 Base-Backbone interact. energy: -0.121 local terms energy: -222.581289 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -677.724881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.724881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.540341 (E_RNA) where: Base-Base interactions energy: -472.055 where: short stacking energy: -192.680 Base-Backbone interact. energy: -1.282 local terms energy: -205.203416 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -647.404922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.404922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.112184 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -179.621 Base-Backbone interact. energy: -1.035 local terms energy: -202.658391 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -61.208 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -629.634896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.634896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.284673 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -175.282 Base-Backbone interact. energy: -1.678 local terms energy: -188.709947 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.650 (S_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: 160 Temperature: 0.900000 Total energy: -872.666286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.666286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.691395 (E_RNA) where: Base-Base interactions energy: -634.105 where: short stacking energy: -245.711 Base-Backbone interact. energy: -1.179 local terms energy: -238.407185 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -61.515 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -830.081554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.081554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.544126 (E_RNA) where: Base-Base interactions energy: -578.281 where: short stacking energy: -231.438 Base-Backbone interact. energy: -1.181 local terms energy: -256.082388 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -71.466 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -812.217648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.217648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.351507 (E_RNA) where: Base-Base interactions energy: -556.858 where: short stacking energy: -239.561 Base-Backbone interact. energy: 0.327 local terms energy: -255.819570 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -70.036 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. 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: -766.598449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.598449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.883324 (E_RNA) where: Base-Base interactions energy: -533.823 where: short stacking energy: -220.574 Base-Backbone interact. energy: -0.738 local terms energy: -232.322284 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: 0.285 (S_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: 160 Temperature: 1.100000 Total energy: -764.946165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.946165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.849549 (E_RNA) where: Base-Base interactions energy: -544.503 where: short stacking energy: -235.040 Base-Backbone interact. energy: 1.804 local terms energy: -223.151068 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -731.322605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.322605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.858099 (E_RNA) where: Base-Base interactions energy: -508.721 where: short stacking energy: -190.933 Base-Backbone interact. energy: -1.084 local terms energy: -222.052765 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -708.490635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.490635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.667481 (E_RNA) where: Base-Base interactions energy: -499.237 where: short stacking energy: -199.310 Base-Backbone interact. energy: -1.611 local terms energy: -207.820278 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -54.858 Dist. restrs. and SS energy: 0.177 (S_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: 160 Temperature: 1.250000 Total energy: -695.481109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.481109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.306074 (E_RNA) where: Base-Base interactions energy: -488.678 where: short stacking energy: -205.720 Base-Backbone interact. energy: -1.701 local terms energy: -205.927120 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -621.835712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.835712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.317895 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -178.330 Base-Backbone interact. energy: 0.354 local terms energy: -194.213801 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -615.543762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.543762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.068610 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -173.091 Base-Backbone interact. energy: 0.930 local terms energy: -189.559122 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 1.525 (S_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: 161 Temperature: 0.900000 Total energy: -879.136810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.136810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.219111 (E_RNA) where: Base-Base interactions energy: -642.122 where: short stacking energy: -251.396 Base-Backbone interact. energy: 0.849 local terms energy: -237.945170 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -843.407183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.407183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.249914 (E_RNA) where: Base-Base interactions energy: -605.187 where: short stacking energy: -245.058 Base-Backbone interact. energy: -1.705 local terms energy: -242.357883 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -71.093 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -809.693353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.693353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.372383 (E_RNA) where: Base-Base interactions energy: -555.035 where: short stacking energy: -232.565 Base-Backbone interact. energy: 0.284 local terms energy: -255.621500 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -70.999 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -793.363451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.363451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.410948 (E_RNA) where: Base-Base interactions energy: -557.834 where: short stacking energy: -227.062 Base-Backbone interact. energy: -0.358 local terms energy: -235.219354 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -62.531 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. 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: -761.966621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.966621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.164279 (E_RNA) where: Base-Base interactions energy: -518.570 where: short stacking energy: -215.298 Base-Backbone interact. energy: -0.819 local terms energy: -242.775305 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -61.836 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -717.048473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.048473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.395788 (E_RNA) where: Base-Base interactions energy: -486.506 where: short stacking energy: -198.189 Base-Backbone interact. energy: -1.321 local terms energy: -229.569041 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -713.545048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.545048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.869728 (E_RNA) where: Base-Base interactions energy: -506.021 where: short stacking energy: -204.981 Base-Backbone interact. energy: -2.273 local terms energy: -205.575889 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.325 (S_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: 161 Temperature: 1.250000 Total energy: -718.881254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.881254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.263796 (E_RNA) where: Base-Base interactions energy: -516.802 where: short stacking energy: -204.592 Base-Backbone interact. energy: -1.406 local terms energy: -201.055468 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -645.733148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.733148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.278377 (E_RNA) where: Base-Base interactions energy: -454.304 where: short stacking energy: -178.104 Base-Backbone interact. energy: 0.014 local terms energy: -191.988405 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -603.223152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.189997 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.303 local terms energy: -175.402752 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -884.766614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.766614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.650233 (E_RNA) where: Base-Base interactions energy: -621.744 where: short stacking energy: -239.737 Base-Backbone interact. energy: 2.037 local terms energy: -270.942502 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -880.356833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.356833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.208332 (E_RNA) where: Base-Base interactions energy: -629.962 where: short stacking energy: -246.095 Base-Backbone interact. energy: -0.749 local terms energy: -250.497367 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -66.166 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -775.312018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.312018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.929572 (E_RNA) where: Base-Base interactions energy: -535.728 where: short stacking energy: -218.902 Base-Backbone interact. energy: -0.716 local terms energy: -239.486005 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -63.783 Dist. restrs. and SS energy: 0.618 (S_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: 162 Temperature: 1.050000 Total energy: -788.306722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.306722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.639387 (E_RNA) where: Base-Base interactions energy: -536.962 where: short stacking energy: -230.378 Base-Backbone interact. energy: -1.014 local terms energy: -250.663539 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -751.799671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.799671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.478497 (E_RNA) where: Base-Base interactions energy: -520.676 where: short stacking energy: -220.748 Base-Backbone interact. energy: 0.199 local terms energy: -232.001124 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -734.830559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.830559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.588172 (E_RNA) where: Base-Base interactions energy: -520.361 where: short stacking energy: -221.078 Base-Backbone interact. energy: 2.496 local terms energy: -217.723068 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 0.758 (S_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: 162 Temperature: 1.200000 Total energy: -708.201707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.201707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.693491 (E_RNA) where: Base-Base interactions energy: -502.602 where: short stacking energy: -207.438 Base-Backbone interact. energy: -1.477 local terms energy: -204.614428 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: 0.492 (S_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: 162 Temperature: 1.250000 Total energy: -719.673547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.673547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.247589 (E_RNA) where: Base-Base interactions energy: -501.056 where: short stacking energy: -208.793 Base-Backbone interact. energy: -1.014 local terms energy: -218.177140 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -638.390147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.390147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.250123 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -175.628 Base-Backbone interact. energy: -1.634 local terms energy: -205.801570 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -600.044218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.044218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.501810 (E_RNA) where: Base-Base interactions energy: -409.771 where: short stacking energy: -158.390 Base-Backbone interact. energy: -1.288 local terms energy: -190.442377 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -870.093852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.093852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.690794 (E_RNA) where: Base-Base interactions energy: -604.930 where: short stacking energy: -241.720 Base-Backbone interact. energy: -2.572 local terms energy: -268.188409 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -855.033225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.033225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.978456 (E_RNA) where: Base-Base interactions energy: -606.913 where: short stacking energy: -232.587 Base-Backbone interact. energy: -0.888 local terms energy: -249.176944 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -56.662 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -801.492266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.492266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.894522 (E_RNA) where: Base-Base interactions energy: -542.533 where: short stacking energy: -236.597 Base-Backbone interact. energy: -0.981 local terms energy: -258.381187 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -71.124 Dist. restrs. and SS energy: 0.402 (S_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: 163 Temperature: 1.050000 Total energy: -784.831763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.831763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.269103 (E_RNA) where: Base-Base interactions energy: -541.078 where: short stacking energy: -230.172 Base-Backbone interact. energy: -0.716 local terms energy: -243.475669 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -65.614 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -766.271027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.271027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.696077 (E_RNA) where: Base-Base interactions energy: -530.940 where: short stacking energy: -227.893 Base-Backbone interact. energy: -0.706 local terms energy: -235.049933 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -64.375 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -771.129725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.129725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.113251 (E_RNA) where: Base-Base interactions energy: -540.061 where: short stacking energy: -233.953 Base-Backbone interact. energy: -0.366 local terms energy: -231.686193 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: 0.984 (S_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: 163 Temperature: 1.200000 Total energy: -745.356512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.356512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.530674 (E_RNA) where: Base-Base interactions energy: -528.034 where: short stacking energy: -217.001 Base-Backbone interact. energy: -1.043 local terms energy: -216.453737 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 0.174 (S_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: 163 Temperature: 1.250000 Total energy: -666.630661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.630661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.459059 (E_RNA) where: Base-Base interactions energy: -458.330 where: short stacking energy: -184.492 Base-Backbone interact. energy: -1.461 local terms energy: -207.668301 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.828 (S_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: 163 Temperature: 1.300000 Total energy: -702.912187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.912187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.417934 (E_RNA) where: Base-Base interactions energy: -499.034 where: short stacking energy: -217.613 Base-Backbone interact. energy: -1.550 local terms energy: -202.833938 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -560.528888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.528888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.260992 (E_RNA) where: Base-Base interactions energy: -401.242 where: short stacking energy: -162.175 Base-Backbone interact. energy: 2.064 local terms energy: -164.082594 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -879.670147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.670147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.399990 (E_RNA) where: Base-Base interactions energy: -627.945 where: short stacking energy: -236.806 Base-Backbone interact. energy: 1.680 local terms energy: -254.134294 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -856.366577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.366577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.178059 (E_RNA) where: Base-Base interactions energy: -596.646 where: short stacking energy: -246.362 Base-Backbone interact. energy: -1.410 local terms energy: -263.121808 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -75.128 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -781.851106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.851106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.413134 (E_RNA) where: Base-Base interactions energy: -532.520 where: short stacking energy: -230.931 Base-Backbone interact. energy: -1.260 local terms energy: -248.633243 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -60.984 Dist. restrs. and SS energy: 0.562 (S_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: 164 Temperature: 1.050000 Total energy: -810.631054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.631054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.701378 (E_RNA) where: Base-Base interactions energy: -562.696 where: short stacking energy: -226.709 Base-Backbone interact. energy: -1.574 local terms energy: -246.431490 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -780.620496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.620496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.520172 (E_RNA) where: Base-Base interactions energy: -553.192 where: short stacking energy: -237.313 Base-Backbone interact. energy: 0.301 local terms energy: -228.628588 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. 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: -777.250746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.250746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.642556 (E_RNA) where: Base-Base interactions energy: -548.631 where: short stacking energy: -218.708 Base-Backbone interact. energy: -1.081 local terms energy: -227.931061 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: 0.392 (S_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: 164 Temperature: 1.200000 Total energy: -691.600718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.600718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.114769 (E_RNA) where: Base-Base interactions energy: -497.689 where: short stacking energy: -201.728 Base-Backbone interact. energy: -1.413 local terms energy: -193.012813 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: 0.514 (S_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: 164 Temperature: 1.250000 Total energy: -687.545948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.545948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.174556 (E_RNA) where: Base-Base interactions energy: -484.255 where: short stacking energy: -197.758 Base-Backbone interact. energy: -1.226 local terms energy: -202.694261 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.629 (S_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: 164 Temperature: 1.300000 Total energy: -665.604278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.604278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.298722 (E_RNA) where: Base-Base interactions energy: -455.850 where: short stacking energy: -187.243 Base-Backbone interact. energy: -1.062 local terms energy: -209.386241 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -639.449751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.449751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.915603 (E_RNA) where: Base-Base interactions energy: -473.727 where: short stacking energy: -185.670 Base-Backbone interact. energy: 0.254 local terms energy: -170.442980 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -868.278337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.278337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.453455 (E_RNA) where: Base-Base interactions energy: -624.545 where: short stacking energy: -245.424 Base-Backbone interact. energy: 0.869 local terms energy: -244.776903 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -62.081 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -837.348926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.348926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.515798 (E_RNA) where: Base-Base interactions energy: -585.927 where: short stacking energy: -246.619 Base-Backbone interact. energy: -0.270 local terms energy: -255.318648 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -70.976 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -805.652049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.652049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.737319 (E_RNA) where: Base-Base interactions energy: -561.044 where: short stacking energy: -257.872 Base-Backbone interact. energy: -0.345 local terms energy: -245.348003 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -66.646 Dist. restrs. and SS energy: 1.085 (S_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: 165 Temperature: 1.050000 Total energy: -799.236519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.236519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.911804 (E_RNA) where: Base-Base interactions energy: -550.586 where: short stacking energy: -225.428 Base-Backbone interact. energy: -0.914 local terms energy: -248.411065 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -779.768376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.768376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.521881 (E_RNA) where: Base-Base interactions energy: -552.803 where: short stacking energy: -228.238 Base-Backbone interact. energy: -0.420 local terms energy: -227.298330 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. 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: -781.259531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.259531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.388048 (E_RNA) where: Base-Base interactions energy: -546.113 where: short stacking energy: -231.467 Base-Backbone interact. energy: -0.496 local terms energy: -234.779915 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -64.734 Dist. restrs. and SS energy: 0.129 (S_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: 165 Temperature: 1.200000 Total energy: -715.686851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.686851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.124273 (E_RNA) where: Base-Base interactions energy: -497.699 where: short stacking energy: -208.960 Base-Backbone interact. energy: -1.397 local terms energy: -217.028047 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -700.988617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.988617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.767412 (E_RNA) where: Base-Base interactions energy: -497.382 where: short stacking energy: -210.511 Base-Backbone interact. energy: 2.539 local terms energy: -206.924337 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -650.921801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.921801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.885799 (E_RNA) where: Base-Base interactions energy: -456.955 where: short stacking energy: -178.922 Base-Backbone interact. energy: -0.877 local terms energy: -194.054346 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -651.838675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.838675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.006221 (E_RNA) where: Base-Base interactions energy: -456.470 where: short stacking energy: -188.530 Base-Backbone interact. energy: 0.136 local terms energy: -196.672483 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 1.168 (S_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: 166 Temperature: 0.900000 Total energy: -869.655449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.655449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.473598 (E_RNA) where: Base-Base interactions energy: -617.157 where: short stacking energy: -248.431 Base-Backbone interact. energy: -1.047 local terms energy: -252.269226 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -848.467154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.467154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.824046 (E_RNA) where: Base-Base interactions energy: -586.983 where: short stacking energy: -235.739 Base-Backbone interact. energy: 0.290 local terms energy: -267.130978 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -75.510 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -797.410954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.410954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.670644 (E_RNA) where: Base-Base interactions energy: -552.161 where: short stacking energy: -231.624 Base-Backbone interact. energy: -0.468 local terms energy: -245.041302 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -63.781 Dist. restrs. and SS energy: 0.260 (S_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: 166 Temperature: 1.050000 Total energy: -791.432272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.432272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.740073 (E_RNA) where: Base-Base interactions energy: -570.718 where: short stacking energy: -234.400 Base-Backbone interact. energy: -2.023 local terms energy: -218.998426 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -59.271 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. 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: -778.979496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.979496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.919111 (E_RNA) where: Base-Base interactions energy: -544.488 where: short stacking energy: -224.434 Base-Backbone interact. energy: 1.607 local terms energy: -237.038075 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -751.027359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.027359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.804856 (E_RNA) where: Base-Base interactions energy: -515.735 where: short stacking energy: -218.517 Base-Backbone interact. energy: -2.248 local terms energy: -233.821387 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -61.736 Dist. restrs. and SS energy: 0.777 (S_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: 166 Temperature: 1.200000 Total energy: -712.542472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.542472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.560980 (E_RNA) where: Base-Base interactions energy: -501.703 where: short stacking energy: -216.640 Base-Backbone interact. energy: -0.245 local terms energy: -211.613690 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: 1.019 (S_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: 166 Temperature: 1.250000 Total energy: -700.062231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.062231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.938361 (E_RNA) where: Base-Base interactions energy: -494.401 where: short stacking energy: -205.026 Base-Backbone interact. energy: -1.637 local terms energy: -204.899641 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -668.131725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.131725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.530308 (E_RNA) where: Base-Base interactions energy: -475.572 where: short stacking energy: -191.444 Base-Backbone interact. energy: 1.610 local terms energy: -194.568274 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -639.280732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.280732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.668433 (E_RNA) where: Base-Base interactions energy: -444.634 where: short stacking energy: -172.512 Base-Backbone interact. energy: -1.219 local terms energy: -193.815001 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.388 (S_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: 167 Temperature: 0.900000 Total energy: -881.417969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.417969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.170389 (E_RNA) where: Base-Base interactions energy: -622.469 where: short stacking energy: -244.229 Base-Backbone interact. energy: -1.672 local terms energy: -258.029833 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -66.781 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -853.870448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.870448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.843729 (E_RNA) where: Base-Base interactions energy: -580.635 where: short stacking energy: -239.479 Base-Backbone interact. energy: -0.657 local terms energy: -277.551155 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -61.901 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -74.011 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -791.925931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.925931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.392134 (E_RNA) where: Base-Base interactions energy: -547.634 where: short stacking energy: -232.461 Base-Backbone interact. energy: -0.532 local terms energy: -244.226176 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -61.650 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -777.070240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.070240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.298876 (E_RNA) where: Base-Base interactions energy: -540.915 where: short stacking energy: -223.729 Base-Backbone interact. energy: -0.202 local terms energy: -236.181587 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -783.360529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.360529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.766707 (E_RNA) where: Base-Base interactions energy: -545.775 where: short stacking energy: -238.328 Base-Backbone interact. energy: -1.529 local terms energy: -236.462627 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -66.625 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -754.795962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.795962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.089673 (E_RNA) where: Base-Base interactions energy: -523.386 where: short stacking energy: -217.053 Base-Backbone interact. energy: -2.647 local terms energy: -229.056400 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -61.363 Dist. restrs. and SS energy: 0.294 (S_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: 167 Temperature: 1.200000 Total energy: -746.217763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.217763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.506981 (E_RNA) where: Base-Base interactions energy: -536.780 where: short stacking energy: -208.148 Base-Backbone interact. energy: -0.264 local terms energy: -209.463227 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -57.010 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -690.957593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.957593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.368087 (E_RNA) where: Base-Base interactions energy: -482.519 where: short stacking energy: -199.740 Base-Backbone interact. energy: -0.962 local terms energy: -207.887041 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -694.614586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.614586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.300805 (E_RNA) where: Base-Base interactions energy: -484.973 where: short stacking energy: -202.645 Base-Backbone interact. energy: -0.224 local terms energy: -210.103874 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -645.743127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.743127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.418794 (E_RNA) where: Base-Base interactions energy: -462.377 where: short stacking energy: -188.194 Base-Backbone interact. energy: 0.338 local terms energy: -184.379625 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.676 (S_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: 168 Temperature: 0.900000 Total energy: -886.633152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.633152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.823568 (E_RNA) where: Base-Base interactions energy: -617.686 where: short stacking energy: -241.986 Base-Backbone interact. energy: -2.990 local terms energy: -266.147543 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -847.020277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.020277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.466664 (E_RNA) where: Base-Base interactions energy: -593.020 where: short stacking energy: -232.237 Base-Backbone interact. energy: -2.695 local terms energy: -256.752460 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -73.458 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -793.229178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.229178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.511565 (E_RNA) where: Base-Base interactions energy: -542.447 where: short stacking energy: -235.110 Base-Backbone interact. energy: 0.075 local terms energy: -251.139351 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -69.739 Dist. restrs. and SS energy: 0.282 (S_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: 168 Temperature: 1.050000 Total energy: -770.540773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.540773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.067267 (E_RNA) where: Base-Base interactions energy: -532.397 where: short stacking energy: -223.997 Base-Backbone interact. energy: -1.317 local terms energy: -237.353174 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -66.093 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -755.659740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.659740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.352333 (E_RNA) where: Base-Base interactions energy: -526.372 where: short stacking energy: -217.224 Base-Backbone interact. energy: 1.296 local terms energy: -231.275481 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -770.721174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.721174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.738501 (E_RNA) where: Base-Base interactions energy: -538.546 where: short stacking energy: -233.061 Base-Backbone interact. energy: -1.905 local terms energy: -231.288001 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -66.019 Dist. restrs. and SS energy: 1.017 (S_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: 168 Temperature: 1.200000 Total energy: -723.774656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.774656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.412478 (E_RNA) where: Base-Base interactions energy: -504.507 where: short stacking energy: -203.235 Base-Backbone interact. energy: 0.760 local terms energy: -220.665292 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -657.605629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.605629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.173278 (E_RNA) where: Base-Base interactions energy: -469.951 where: short stacking energy: -188.899 Base-Backbone interact. energy: -0.219 local terms energy: -188.003012 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -613.319621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.319621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.064636 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -178.497 Base-Backbone interact. energy: 0.124 local terms energy: -172.825185 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -642.534894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.534894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.599060 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -191.053 Base-Backbone interact. energy: -1.125 local terms energy: -198.683103 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -62.845 Dist. restrs. and SS energy: 2.064 (S_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: 169 Temperature: 0.900000 Total energy: -867.419528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.419528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.813077 (E_RNA) where: Base-Base interactions energy: -622.300 where: short stacking energy: -249.531 Base-Backbone interact. energy: -0.913 local terms energy: -244.599654 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -812.371295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.371295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.198385 (E_RNA) where: Base-Base interactions energy: -566.766 where: short stacking energy: -245.771 Base-Backbone interact. energy: -0.651 local terms energy: -245.780856 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -64.961 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. 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: -832.193026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.193026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.415559 (E_RNA) where: Base-Base interactions energy: -579.793 where: short stacking energy: -247.155 Base-Backbone interact. energy: -0.877 local terms energy: -257.745486 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -72.169 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -794.508336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.508336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.747891 (E_RNA) where: Base-Base interactions energy: -544.010 where: short stacking energy: -234.737 Base-Backbone interact. energy: -2.036 local terms energy: -248.702176 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -67.833 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -767.959054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.959054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.422040 (E_RNA) where: Base-Base interactions energy: -526.904 where: short stacking energy: -217.123 Base-Backbone interact. energy: -1.145 local terms energy: -240.372934 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 0.463 (S_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: 169 Temperature: 1.150000 Total energy: -740.504685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.504685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.787703 (E_RNA) where: Base-Base interactions energy: -525.965 where: short stacking energy: -231.742 Base-Backbone interact. energy: -0.250 local terms energy: -214.572780 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: 0.283 (S_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: 169 Temperature: 1.200000 Total energy: -735.934679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.934679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.261415 (E_RNA) where: Base-Base interactions energy: -520.673 where: short stacking energy: -203.446 Base-Backbone interact. energy: -1.318 local terms energy: -214.270250 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -58.867 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -659.933811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.933811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.433705 (E_RNA) where: Base-Base interactions energy: -464.296 where: short stacking energy: -197.402 Base-Backbone interact. energy: -0.322 local terms energy: -195.816510 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -644.352608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.352608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.808474 (E_RNA) where: Base-Base interactions energy: -457.673 where: short stacking energy: -186.436 Base-Backbone interact. energy: -1.388 local terms energy: -185.747861 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -617.523765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.523765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.403838 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -175.311 Base-Backbone interact. energy: -0.186 local terms energy: -184.875245 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.880 (S_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: 170 Temperature: 0.900000 Total energy: -877.483596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.483596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.229468 (E_RNA) where: Base-Base interactions energy: -631.272 where: short stacking energy: -253.497 Base-Backbone interact. energy: -0.779 local terms energy: -246.179046 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -70.934 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -821.416236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.416236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.807163 (E_RNA) where: Base-Base interactions energy: -574.495 where: short stacking energy: -237.933 Base-Backbone interact. energy: -0.030 local terms energy: -247.281725 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -812.312066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.312066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.178978 (E_RNA) where: Base-Base interactions energy: -577.202 where: short stacking energy: -238.173 Base-Backbone interact. energy: -0.798 local terms energy: -240.178942 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -67.595 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -782.308623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.308623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.478803 (E_RNA) where: Base-Base interactions energy: -546.657 where: short stacking energy: -233.997 Base-Backbone interact. energy: -0.633 local terms energy: -235.189240 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -771.361942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.361942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.844692 (E_RNA) where: Base-Base interactions energy: -537.621 where: short stacking energy: -230.872 Base-Backbone interact. energy: 4.219 local terms energy: -238.442730 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -63.971 Dist. restrs. and SS energy: 0.483 (S_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: 170 Temperature: 1.150000 Total energy: -746.133873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.133873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.367955 (E_RNA) where: Base-Base interactions energy: -521.206 where: short stacking energy: -216.171 Base-Backbone interact. energy: 3.632 local terms energy: -228.794088 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 0.234 (S_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: 170 Temperature: 1.200000 Total energy: -713.882916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.882916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.397553 (E_RNA) where: Base-Base interactions energy: -522.411 where: short stacking energy: -204.120 Base-Backbone interact. energy: -2.372 local terms energy: -189.614705 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -683.979395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.979395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.474723 (E_RNA) where: Base-Base interactions energy: -466.587 where: short stacking energy: -200.242 Base-Backbone interact. energy: -0.184 local terms energy: -217.703647 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -53.309 Dist. restrs. and SS energy: 0.495 (S_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: 170 Temperature: 1.300000 Total energy: -651.813009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.813009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.282964 (E_RNA) where: Base-Base interactions energy: -476.786 where: short stacking energy: -197.359 Base-Backbone interact. energy: -0.278 local terms energy: -175.219234 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -616.425587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.425587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.886778 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -184.354 Base-Backbone interact. energy: -0.756 local terms energy: -188.500917 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 2.461 (S_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: 171 Temperature: 0.900000 Total energy: -889.081501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.081501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.292386 (E_RNA) where: Base-Base interactions energy: -628.631 where: short stacking energy: -259.591 Base-Backbone interact. energy: 4.896 local terms energy: -265.557563 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -71.540 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -829.507105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.507105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.499239 (E_RNA) where: Base-Base interactions energy: -574.341 where: short stacking energy: -236.828 Base-Backbone interact. energy: -1.305 local terms energy: -258.853397 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -804.405227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.405227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.983339 (E_RNA) where: Base-Base interactions energy: -562.908 where: short stacking energy: -235.240 Base-Backbone interact. energy: -1.418 local terms energy: -240.657220 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -58.921 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -798.950522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.950522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.274357 (E_RNA) where: Base-Base interactions energy: -546.231 where: short stacking energy: -236.054 Base-Backbone interact. energy: -0.287 local terms energy: -252.756324 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -755.629054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.629054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.415974 (E_RNA) where: Base-Base interactions energy: -521.121 where: short stacking energy: -219.979 Base-Backbone interact. energy: -0.757 local terms energy: -234.538244 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: 0.787 (S_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: 171 Temperature: 1.150000 Total energy: -731.167174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.167174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.196747 (E_RNA) where: Base-Base interactions energy: -506.756 where: short stacking energy: -201.128 Base-Backbone interact. energy: -2.007 local terms energy: -223.433651 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -56.721 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -707.708037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.708037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.476515 (E_RNA) where: Base-Base interactions energy: -487.419 where: short stacking energy: -206.934 Base-Backbone interact. energy: 0.568 local terms energy: -221.625285 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -706.673858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.673858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.420519 (E_RNA) where: Base-Base interactions energy: -486.173 where: short stacking energy: -192.505 Base-Backbone interact. energy: 0.395 local terms energy: -221.642417 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -58.779 Dist. restrs. and SS energy: 0.747 (S_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: 171 Temperature: 1.300000 Total energy: -651.988488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.988488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.485760 (E_RNA) where: Base-Base interactions energy: -460.943 where: short stacking energy: -185.386 Base-Backbone interact. energy: -1.683 local terms energy: -189.860413 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -666.435135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.435135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.408529 (E_RNA) where: Base-Base interactions energy: -464.521 where: short stacking energy: -193.858 Base-Backbone interact. energy: 0.801 local terms energy: -203.688276 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.973 (S_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: 172 Temperature: 0.900000 Total energy: -876.828072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.828072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.224518 (E_RNA) where: Base-Base interactions energy: -620.005 where: short stacking energy: -250.862 Base-Backbone interact. energy: 0.285 local terms energy: -257.504881 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -72.356 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -838.892313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.892313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.194904 (E_RNA) where: Base-Base interactions energy: -584.090 where: short stacking energy: -245.888 Base-Backbone interact. energy: -1.704 local terms energy: -258.400357 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -68.407 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -809.428201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.428201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.694126 (E_RNA) where: Base-Base interactions energy: -553.899 where: short stacking energy: -253.625 Base-Backbone interact. energy: -1.195 local terms energy: -254.600224 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -798.811687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.811687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.237581 (E_RNA) where: Base-Base interactions energy: -548.302 where: short stacking energy: -237.101 Base-Backbone interact. energy: -0.917 local terms energy: -250.018637 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -56.801 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -62.330 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -751.344263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.344263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.238963 (E_RNA) where: Base-Base interactions energy: -516.019 where: short stacking energy: -217.574 Base-Backbone interact. energy: 0.637 local terms energy: -236.857422 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: 0.895 (S_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: 172 Temperature: 1.150000 Total energy: -732.161737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.161737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.677192 (E_RNA) where: Base-Base interactions energy: -502.974 where: short stacking energy: -215.307 Base-Backbone interact. energy: -1.306 local terms energy: -228.397717 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -712.739171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.739171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.230816 (E_RNA) where: Base-Base interactions energy: -498.547 where: short stacking energy: -205.820 Base-Backbone interact. energy: 0.802 local terms energy: -215.485471 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -56.481 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -718.223780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.223780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.892341 (E_RNA) where: Base-Base interactions energy: -498.503 where: short stacking energy: -209.222 Base-Backbone interact. energy: -0.170 local terms energy: -220.219453 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -60.299 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -680.591653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.591653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.676639 (E_RNA) where: Base-Base interactions energy: -467.118 where: short stacking energy: -197.758 Base-Backbone interact. energy: -1.780 local terms energy: -212.778139 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 1.085 (S_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: 172 Temperature: 1.350000 Total energy: -609.606907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.606907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.160403 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -167.184 Base-Backbone interact. energy: 1.316 local terms energy: -192.972728 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.553 (S_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: 173 Temperature: 0.900000 Total energy: -879.464020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.464020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.521385 (E_RNA) where: Base-Base interactions energy: -626.975 where: short stacking energy: -251.081 Base-Backbone interact. energy: -0.307 local terms energy: -253.240010 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -74.104 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -836.128307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.128307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.606569 (E_RNA) where: Base-Base interactions energy: -584.696 where: short stacking energy: -224.573 Base-Backbone interact. energy: 3.607 local terms energy: -260.517563 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -807.805250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.805250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.301544 (E_RNA) where: Base-Base interactions energy: -559.446 where: short stacking energy: -227.473 Base-Backbone interact. energy: -0.785 local terms energy: -248.070642 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -66.051 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -778.302797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.302797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.694920 (E_RNA) where: Base-Base interactions energy: -550.710 where: short stacking energy: -241.570 Base-Backbone interact. energy: -1.789 local terms energy: -226.196758 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: 0.392 (S_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: 173 Temperature: 1.100000 Total energy: -772.449490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.449490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.080560 (E_RNA) where: Base-Base interactions energy: -530.197 where: short stacking energy: -208.962 Base-Backbone interact. energy: -0.578 local terms energy: -242.305381 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -746.663846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.663846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.199231 (E_RNA) where: Base-Base interactions energy: -516.042 where: short stacking energy: -224.041 Base-Backbone interact. energy: -1.064 local terms energy: -230.092531 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -61.516 Dist. restrs. and SS energy: 0.535 (S_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: 173 Temperature: 1.200000 Total energy: -716.455261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.455261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.871814 (E_RNA) where: Base-Base interactions energy: -505.863 where: short stacking energy: -207.767 Base-Backbone interact. energy: -2.520 local terms energy: -208.488863 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -61.057 Dist. restrs. and SS energy: 0.417 (S_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: 173 Temperature: 1.250000 Total energy: -710.621720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.621720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.892107 (E_RNA) where: Base-Base interactions energy: -506.527 where: short stacking energy: -208.343 Base-Backbone interact. energy: -1.176 local terms energy: -205.189006 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -662.961676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.961676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.977520 (E_RNA) where: Base-Base interactions energy: -451.289 where: short stacking energy: -186.559 Base-Backbone interact. energy: -2.450 local terms energy: -210.238111 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 1.016 (S_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: 173 Temperature: 1.350000 Total energy: -620.115435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.115435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.854917 (E_RNA) where: Base-Base interactions energy: -442.880 where: short stacking energy: -168.765 Base-Backbone interact. energy: 0.355 local terms energy: -178.330142 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -880.143076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.143076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.302577 (E_RNA) where: Base-Base interactions energy: -632.523 where: short stacking energy: -246.104 Base-Backbone interact. energy: -1.071 local terms energy: -246.709299 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -72.072 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -841.616725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.616725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.991549 (E_RNA) where: Base-Base interactions energy: -592.370 where: short stacking energy: -256.125 Base-Backbone interact. energy: -2.799 local terms energy: -251.822219 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -71.090 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -808.476405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.476405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.105912 (E_RNA) where: Base-Base interactions energy: -570.902 where: short stacking energy: -243.497 Base-Backbone interact. energy: 0.530 local terms energy: -238.733449 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -63.031 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -799.158515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.158515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.527858 (E_RNA) where: Base-Base interactions energy: -554.327 where: short stacking energy: -245.587 Base-Backbone interact. energy: -0.545 local terms energy: -244.654920 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -66.695 Dist. restrs. and SS energy: 0.369 (S_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: 174 Temperature: 1.100000 Total energy: -769.433254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.433254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.827388 (E_RNA) where: Base-Base interactions energy: -536.529 where: short stacking energy: -236.432 Base-Backbone interact. energy: -1.707 local terms energy: -231.590825 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -63.461 Dist. restrs. and SS energy: 0.394 (S_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: 174 Temperature: 1.150000 Total energy: -761.717894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.717894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.319097 (E_RNA) where: Base-Base interactions energy: -561.755 where: short stacking energy: -226.372 Base-Backbone interact. energy: -1.177 local terms energy: -200.387433 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: 1.601 (S_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: 174 Temperature: 1.200000 Total energy: -746.287452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.287452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.161786 (E_RNA) where: Base-Base interactions energy: -512.949 where: short stacking energy: -219.014 Base-Backbone interact. energy: 4.201 local terms energy: -238.413342 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -61.903 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -672.323334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.323334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.996493 (E_RNA) where: Base-Base interactions energy: -473.234 where: short stacking energy: -196.328 Base-Backbone interact. energy: 0.917 local terms energy: -200.679163 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -647.545337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.545337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.048714 (E_RNA) where: Base-Base interactions energy: -454.484 where: short stacking energy: -176.458 Base-Backbone interact. energy: -0.805 local terms energy: -192.759450 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.503 (S_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: 174 Temperature: 1.350000 Total energy: -600.429529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.984416 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -172.480 Base-Backbone interact. energy: 3.397 local terms energy: -174.258634 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -888.429702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.429702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.975663 (E_RNA) where: Base-Base interactions energy: -630.334 where: short stacking energy: -257.517 Base-Backbone interact. energy: 1.299 local terms energy: -259.940473 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -71.312 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -853.855632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.855632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.898967 (E_RNA) where: Base-Base interactions energy: -616.334 where: short stacking energy: -253.351 Base-Backbone interact. energy: -0.081 local terms energy: -243.484293 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -69.794 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -817.735431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.735431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.135911 (E_RNA) where: Base-Base interactions energy: -577.703 where: short stacking energy: -241.588 Base-Backbone interact. energy: 0.880 local terms energy: -241.312945 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -791.914493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.914493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.252442 (E_RNA) where: Base-Base interactions energy: -557.285 where: short stacking energy: -226.203 Base-Backbone interact. energy: -0.792 local terms energy: -234.175354 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -59.793 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -769.853936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.853936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.396126 (E_RNA) where: Base-Base interactions energy: -550.177 where: short stacking energy: -244.720 Base-Backbone interact. energy: -1.294 local terms energy: -218.925433 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -65.275 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -752.996235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.996235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.250561 (E_RNA) where: Base-Base interactions energy: -530.681 where: short stacking energy: -221.513 Base-Backbone interact. energy: 0.372 local terms energy: -222.940884 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -67.091 Dist. restrs. and SS energy: 0.254 (S_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: 175 Temperature: 1.200000 Total energy: -731.403948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.403948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.126151 (E_RNA) where: Base-Base interactions energy: -504.571 where: short stacking energy: -218.097 Base-Backbone interact. energy: -1.035 local terms energy: -226.519968 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -67.814 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -647.560370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.560370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.208205 (E_RNA) where: Base-Base interactions energy: -454.414 where: short stacking energy: -187.556 Base-Backbone interact. energy: -1.003 local terms energy: -192.791349 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -644.321831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.321831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.054155 (E_RNA) where: Base-Base interactions energy: -445.732 where: short stacking energy: -183.226 Base-Backbone interact. energy: 1.232 local terms energy: -200.554169 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.732 (S_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: 175 Temperature: 1.350000 Total energy: -636.523882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.523882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.761272 (E_RNA) where: Base-Base interactions energy: -432.494 where: short stacking energy: -188.885 Base-Backbone interact. energy: -0.918 local terms energy: -204.349547 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 1.237 (S_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: 176 Temperature: 0.900000 Total energy: -894.571060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.571060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.014290 (E_RNA) where: Base-Base interactions energy: -635.255 where: short stacking energy: -254.754 Base-Backbone interact. energy: 1.140 local terms energy: -260.899179 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -72.741 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -842.949996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.949996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.696813 (E_RNA) where: Base-Base interactions energy: -588.697 where: short stacking energy: -259.860 Base-Backbone interact. energy: -2.489 local terms energy: -257.510963 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -822.090089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.090089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.706517 (E_RNA) where: Base-Base interactions energy: -583.375 where: short stacking energy: -232.688 Base-Backbone interact. energy: 1.240 local terms energy: -240.571636 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -65.895 Dist. restrs. and SS energy: 0.616 (S_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: 176 Temperature: 1.050000 Total energy: -797.150066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.150066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.625973 (E_RNA) where: Base-Base interactions energy: -558.259 where: short stacking energy: -241.976 Base-Backbone interact. energy: -0.767 local terms energy: -238.599932 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -70.872 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -759.295913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.295913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.971502 (E_RNA) where: Base-Base interactions energy: -527.522 where: short stacking energy: -225.905 Base-Backbone interact. energy: -0.914 local terms energy: -231.536150 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -65.685 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -741.839485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.839485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.395778 (E_RNA) where: Base-Base interactions energy: -521.930 where: short stacking energy: -205.685 Base-Backbone interact. energy: -1.448 local terms energy: -219.017942 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -56.440 Dist. restrs. and SS energy: 0.556 (S_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: 176 Temperature: 1.200000 Total energy: -730.619230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.619230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.049064 (E_RNA) where: Base-Base interactions energy: -509.194 where: short stacking energy: -201.652 Base-Backbone interact. energy: 3.958 local terms energy: -225.813214 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -55.673 Dist. restrs. and SS energy: 0.430 (S_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: 176 Temperature: 1.250000 Total energy: -647.357676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.357676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.806534 (E_RNA) where: Base-Base interactions energy: -462.262 where: short stacking energy: -194.716 Base-Backbone interact. energy: -0.489 local terms energy: -185.055013 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -655.183134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.183134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.704378 (E_RNA) where: Base-Base interactions energy: -466.564 where: short stacking energy: -192.025 Base-Backbone interact. energy: -0.312 local terms energy: -188.829038 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.521 (S_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: 176 Temperature: 1.350000 Total energy: -610.859936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.859936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.683233 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -171.602 Base-Backbone interact. energy: -1.077 local terms energy: -185.992782 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 6.823 (S_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: 177 Temperature: 0.900000 Total energy: -879.525740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.525740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.086282 (E_RNA) where: Base-Base interactions energy: -632.063 where: short stacking energy: -258.835 Base-Backbone interact. energy: 1.502 local terms energy: -249.525635 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -839.128943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.128943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.904390 (E_RNA) where: Base-Base interactions energy: -586.631 where: short stacking energy: -239.212 Base-Backbone interact. energy: -0.283 local terms energy: -257.991184 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -67.400 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -808.933655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.933655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.948414 (E_RNA) where: Base-Base interactions energy: -564.279 where: short stacking energy: -232.676 Base-Backbone interact. energy: -1.339 local terms energy: -244.330464 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: 1.015 (S_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: 177 Temperature: 1.050000 Total energy: -772.990702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.990702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.940733 (E_RNA) where: Base-Base interactions energy: -551.362 where: short stacking energy: -227.924 Base-Backbone interact. energy: -0.810 local terms energy: -221.769201 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -61.292 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -753.690613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.690613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.877920 (E_RNA) where: Base-Base interactions energy: -528.305 where: short stacking energy: -226.405 Base-Backbone interact. energy: 1.366 local terms energy: -226.938803 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -745.551075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.551075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.439522 (E_RNA) where: Base-Base interactions energy: -520.976 where: short stacking energy: -219.295 Base-Backbone interact. energy: -0.369 local terms energy: -225.094359 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -58.171 Dist. restrs. and SS energy: 0.888 (S_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: 177 Temperature: 1.200000 Total energy: -707.073527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.073527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.641883 (E_RNA) where: Base-Base interactions energy: -487.766 where: short stacking energy: -212.672 Base-Backbone interact. energy: -0.649 local terms energy: -219.227700 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -56.488 Dist. restrs. and SS energy: 0.568 (S_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: 177 Temperature: 1.250000 Total energy: -714.545853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.545853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.226262 (E_RNA) where: Base-Base interactions energy: -502.644 where: short stacking energy: -193.281 Base-Backbone interact. energy: -0.702 local terms energy: -211.879800 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -55.703 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -661.264490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.264490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.817739 (E_RNA) where: Base-Base interactions energy: -476.040 where: short stacking energy: -204.668 Base-Backbone interact. energy: -0.289 local terms energy: -185.488839 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.553 (S_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: 177 Temperature: 1.350000 Total energy: -585.588191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.588191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358662 (E_RNA) where: Base-Base interactions energy: -433.151 where: short stacking energy: -170.154 Base-Backbone interact. energy: -1.964 local terms energy: -154.243436 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -892.959764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.959764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.286178 (E_RNA) where: Base-Base interactions energy: -628.276 where: short stacking energy: -241.304 Base-Backbone interact. energy: -2.218 local terms energy: -263.792002 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -823.577813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.577813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.304312 (E_RNA) where: Base-Base interactions energy: -579.585 where: short stacking energy: -243.247 Base-Backbone interact. energy: -1.386 local terms energy: -248.332904 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -68.988 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -819.014963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.014963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.618616 (E_RNA) where: Base-Base interactions energy: -582.295 where: short stacking energy: -235.248 Base-Backbone interact. energy: -0.745 local terms energy: -236.577951 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: 0.604 (S_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: 178 Temperature: 1.050000 Total energy: -785.823271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.823271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.536565 (E_RNA) where: Base-Base interactions energy: -553.027 where: short stacking energy: -232.865 Base-Backbone interact. energy: -0.853 local terms energy: -232.656182 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -750.378250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.378250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.872517 (E_RNA) where: Base-Base interactions energy: -508.556 where: short stacking energy: -204.485 Base-Backbone interact. energy: -1.419 local terms energy: -240.896905 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -750.572034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.572034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.281099 (E_RNA) where: Base-Base interactions energy: -522.315 where: short stacking energy: -220.475 Base-Backbone interact. energy: -0.747 local terms energy: -229.219163 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 1.709 (S_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: 178 Temperature: 1.200000 Total energy: -696.823347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.823347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.273548 (E_RNA) where: Base-Base interactions energy: -482.517 where: short stacking energy: -206.368 Base-Backbone interact. energy: -1.855 local terms energy: -212.901958 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -57.050 Dist. restrs. and SS energy: 0.450 (S_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: 178 Temperature: 1.250000 Total energy: -700.354706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.354706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.578856 (E_RNA) where: Base-Base interactions energy: -495.725 where: short stacking energy: -199.820 Base-Backbone interact. energy: -1.486 local terms energy: -203.367931 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -627.794768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.794768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.856097 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.129 local terms energy: -190.787428 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 1.061 (S_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: 178 Temperature: 1.350000 Total energy: -600.149333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.149333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.910926 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -173.160 Base-Backbone interact. energy: -1.134 local terms energy: -172.327922 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -900.001366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.001366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.526523 (E_RNA) where: Base-Base interactions energy: -633.835 where: short stacking energy: -242.014 Base-Backbone interact. energy: -0.632 local terms energy: -266.059766 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -68.055 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -832.108470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.108470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.613345 (E_RNA) where: Base-Base interactions energy: -572.862 where: short stacking energy: -245.524 Base-Backbone interact. energy: -0.051 local terms energy: -264.700061 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -71.726 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -822.505080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.505080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.902931 (E_RNA) where: Base-Base interactions energy: -580.884 where: short stacking energy: -233.206 Base-Backbone interact. energy: -0.722 local terms energy: -241.296809 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -65.454 Dist. restrs. and SS energy: 0.398 (S_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: 179 Temperature: 1.050000 Total energy: -781.195011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.195011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.694518 (E_RNA) where: Base-Base interactions energy: -555.133 where: short stacking energy: -222.591 Base-Backbone interact. energy: -2.657 local terms energy: -223.904112 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -763.384839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.384839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.332682 (E_RNA) where: Base-Base interactions energy: -551.345 where: short stacking energy: -228.499 Base-Backbone interact. energy: 1.048 local terms energy: -215.035128 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -757.138937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.138937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.320527 (E_RNA) where: Base-Base interactions energy: -539.608 where: short stacking energy: -208.326 Base-Backbone interact. energy: -1.503 local terms energy: -216.209168 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: 0.182 (S_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: 179 Temperature: 1.200000 Total energy: -725.183013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.183013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.590971 (E_RNA) where: Base-Base interactions energy: -493.045 where: short stacking energy: -216.482 Base-Backbone interact. energy: -1.273 local terms energy: -231.272986 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: 0.408 (S_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: 179 Temperature: 1.250000 Total energy: -696.035762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.035762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.452897 (E_RNA) where: Base-Base interactions energy: -478.028 where: short stacking energy: -206.322 Base-Backbone interact. energy: -0.787 local terms energy: -217.637106 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -54.093 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -622.009031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.009031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.617803 (E_RNA) where: Base-Base interactions energy: -446.341 where: short stacking energy: -175.047 Base-Backbone interact. energy: 1.175 local terms energy: -180.451333 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 3.609 (S_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: 179 Temperature: 1.350000 Total energy: -620.925199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.925199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.248537 (E_RNA) where: Base-Base interactions energy: -444.315 where: short stacking energy: -181.168 Base-Backbone interact. energy: 2.366 local terms energy: -180.299709 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -890.777447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.777447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.226045 (E_RNA) where: Base-Base interactions energy: -639.688 where: short stacking energy: -247.340 Base-Backbone interact. energy: -1.295 local terms energy: -250.242569 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -843.612522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.612522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.577652 (E_RNA) where: Base-Base interactions energy: -591.682 where: short stacking energy: -245.464 Base-Backbone interact. energy: -0.647 local terms energy: -257.248716 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -70.086 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -814.288054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.288054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.787997 (E_RNA) where: Base-Base interactions energy: -582.469 where: short stacking energy: -236.519 Base-Backbone interact. energy: -0.718 local terms energy: -231.600534 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: 0.500 (S_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: 180 Temperature: 1.050000 Total energy: -790.867633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.867633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.088976 (E_RNA) where: Base-Base interactions energy: -544.892 where: short stacking energy: -225.830 Base-Backbone interact. energy: 1.652 local terms energy: -248.848884 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -65.265 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -772.609877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.609877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.788260 (E_RNA) where: Base-Base interactions energy: -546.088 where: short stacking energy: -234.957 Base-Backbone interact. energy: -1.514 local terms energy: -225.186552 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -58.672 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -730.096758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.096758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.297712 (E_RNA) where: Base-Base interactions energy: -515.590 where: short stacking energy: -210.336 Base-Backbone interact. energy: 1.596 local terms energy: -217.303774 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -53.725 Dist. restrs. and SS energy: 1.201 (S_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: 180 Temperature: 1.200000 Total energy: -706.853329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.853329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.576204 (E_RNA) where: Base-Base interactions energy: -507.937 where: short stacking energy: -184.007 Base-Backbone interact. energy: -1.094 local terms energy: -198.545531 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -678.622025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.622025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.817886 (E_RNA) where: Base-Base interactions energy: -480.814 where: short stacking energy: -181.722 Base-Backbone interact. energy: -2.026 local terms energy: -195.977983 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -648.066638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.066638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.351222 (E_RNA) where: Base-Base interactions energy: -453.162 where: short stacking energy: -188.336 Base-Backbone interact. energy: 0.626 local terms energy: -196.814992 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 1.285 (S_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: 180 Temperature: 1.350000 Total energy: -573.156757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.156757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.004738 (E_RNA) where: Base-Base interactions energy: -392.875 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.951 local terms energy: -186.179199 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -897.753983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.753983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.483332 (E_RNA) where: Base-Base interactions energy: -639.577 where: short stacking energy: -261.907 Base-Backbone interact. energy: -0.923 local terms energy: -257.983454 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -828.037482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.037482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.194557 (E_RNA) where: Base-Base interactions energy: -591.706 where: short stacking energy: -245.026 Base-Backbone interact. energy: -0.683 local terms energy: -235.805822 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -829.287991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.287991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.208662 (E_RNA) where: Base-Base interactions energy: -580.142 where: short stacking energy: -239.818 Base-Backbone interact. energy: -1.689 local terms energy: -252.378305 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -71.371 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -817.481700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.481700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.873513 (E_RNA) where: Base-Base interactions energy: -576.753 where: short stacking energy: -233.326 Base-Backbone interact. energy: -1.606 local terms energy: -239.514465 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -67.428 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -778.316662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.316662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.587467 (E_RNA) where: Base-Base interactions energy: -552.124 where: short stacking energy: -238.914 Base-Backbone interact. energy: 0.270 local terms energy: -226.732828 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -68.013 Dist. restrs. and SS energy: 0.271 (S_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: 181 Temperature: 1.150000 Total energy: -746.832994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.832994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.193260 (E_RNA) where: Base-Base interactions energy: -512.229 where: short stacking energy: -225.061 Base-Backbone interact. energy: -1.112 local terms energy: -233.852575 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -59.055 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -722.578184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.578184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.771518 (E_RNA) where: Base-Base interactions energy: -514.693 where: short stacking energy: -199.679 Base-Backbone interact. energy: -0.602 local terms energy: -207.477425 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: 0.193 (S_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: 181 Temperature: 1.250000 Total energy: -677.202434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.202434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.864098 (E_RNA) where: Base-Base interactions energy: -479.350 where: short stacking energy: -199.117 Base-Backbone interact. energy: -1.540 local terms energy: -196.973673 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -634.518567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.518567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.193838 (E_RNA) where: Base-Base interactions energy: -459.370 where: short stacking energy: -171.143 Base-Backbone interact. energy: 0.854 local terms energy: -176.677072 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.675 (S_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: 181 Temperature: 1.350000 Total energy: -602.087450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.087450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.056583 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -168.399 Base-Backbone interact. energy: 0.174 local terms energy: -184.661996 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.969 (S_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: 182 Temperature: 0.900000 Total energy: -888.458925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.458925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.583967 (E_RNA) where: Base-Base interactions energy: -638.045 where: short stacking energy: -248.350 Base-Backbone interact. energy: -2.141 local terms energy: -248.398498 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -68.094 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -838.330488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.330488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.777481 (E_RNA) where: Base-Base interactions energy: -581.610 where: short stacking energy: -230.967 Base-Backbone interact. energy: -0.718 local terms energy: -256.449192 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -64.127 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -801.216245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.216245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.376046 (E_RNA) where: Base-Base interactions energy: -563.083 where: short stacking energy: -233.196 Base-Backbone interact. energy: 1.063 local terms energy: -239.355480 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -67.339 Dist. restrs. and SS energy: 0.160 (S_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: -809.588186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.588186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.923123 (E_RNA) where: Base-Base interactions energy: -568.064 where: short stacking energy: -237.107 Base-Backbone interact. energy: -1.774 local terms energy: -245.084878 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -69.037 Dist. restrs. and SS energy: 5.335 (S_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: 182 Temperature: 1.100000 Total energy: -783.705174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.705174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.057082 (E_RNA) where: Base-Base interactions energy: -536.354 where: short stacking energy: -217.259 Base-Backbone interact. energy: -0.891 local terms energy: -246.812005 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -60.433 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -727.486883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.486883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.132731 (E_RNA) where: Base-Base interactions energy: -507.503 where: short stacking energy: -216.330 Base-Backbone interact. energy: -0.758 local terms energy: -219.871457 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -693.325749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.325749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.637960 (E_RNA) where: Base-Base interactions energy: -487.360 where: short stacking energy: -196.070 Base-Backbone interact. energy: 0.777 local terms energy: -207.055622 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.312 (S_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: 182 Temperature: 1.250000 Total energy: -696.492029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.492029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.136908 (E_RNA) where: Base-Base interactions energy: -491.362 where: short stacking energy: -185.388 Base-Backbone interact. energy: -1.769 local terms energy: -205.006571 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -623.932030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.932030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.429301 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -184.864 Base-Backbone interact. energy: -0.765 local terms energy: -185.224818 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.497 (S_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: 182 Temperature: 1.350000 Total energy: -620.157958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.157958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.623593 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.831 local terms energy: -206.635738 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.466 (S_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: 183 Temperature: 0.900000 Total energy: -895.928801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.928801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.291863 (E_RNA) where: Base-Base interactions energy: -635.407 where: short stacking energy: -246.601 Base-Backbone interact. energy: -1.093 local terms energy: -259.791784 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -69.517 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -849.752983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.752983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.037491 (E_RNA) where: Base-Base interactions energy: -579.574 where: short stacking energy: -232.745 Base-Backbone interact. energy: -1.562 local terms energy: -268.901579 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -70.657 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -799.778183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.778183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.838913 (E_RNA) where: Base-Base interactions energy: -564.175 where: short stacking energy: -234.776 Base-Backbone interact. energy: -1.255 local terms energy: -235.408933 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -65.772 Dist. restrs. and SS energy: 1.061 (S_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: -833.961304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.961304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.645748 (E_RNA) where: Base-Base interactions energy: -593.496 where: short stacking energy: -233.551 Base-Backbone interact. energy: -0.227 local terms energy: -245.923000 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -71.264 Dist. restrs. and SS energy: 5.684 (S_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: 183 Temperature: 1.100000 Total energy: -777.815640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.815640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.332932 (E_RNA) where: Base-Base interactions energy: -548.726 where: short stacking energy: -217.990 Base-Backbone interact. energy: -0.711 local terms energy: -228.895930 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -65.399 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -723.674022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.674022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.880121 (E_RNA) where: Base-Base interactions energy: -492.682 where: short stacking energy: -222.662 Base-Backbone interact. energy: -1.081 local terms energy: -231.117509 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -733.317122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.317122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.342069 (E_RNA) where: Base-Base interactions energy: -511.051 where: short stacking energy: -201.333 Base-Backbone interact. energy: -0.568 local terms energy: -222.722611 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -58.441 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -671.574610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.574610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.642190 (E_RNA) where: Base-Base interactions energy: -463.715 where: short stacking energy: -179.829 Base-Backbone interact. energy: 0.703 local terms energy: -208.629943 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -628.662595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.662595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.600358 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -181.859 Base-Backbone interact. energy: -1.702 local terms energy: -191.001805 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -53.622 Dist. restrs. and SS energy: 2.938 (S_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: 183 Temperature: 1.350000 Total energy: -586.740533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.740533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.290127 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -158.700 Base-Backbone interact. energy: 2.416 local terms energy: -177.508551 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 1.550 (S_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: 184 Temperature: 0.900000 Total energy: -880.737507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.737507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.252161 (E_RNA) where: Base-Base interactions energy: -632.711 where: short stacking energy: -242.569 Base-Backbone interact. energy: -1.540 local terms energy: -247.000940 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -66.517 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -839.765671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.765671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.018542 (E_RNA) where: Base-Base interactions energy: -607.192 where: short stacking energy: -241.124 Base-Backbone interact. energy: -1.193 local terms energy: -231.633518 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -809.474384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.474384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.965180 (E_RNA) where: Base-Base interactions energy: -566.103 where: short stacking energy: -253.527 Base-Backbone interact. energy: 2.298 local terms energy: -246.160707 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: 0.491 (S_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: -792.373818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.373818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.003236 (E_RNA) where: Base-Base interactions energy: -560.473 where: short stacking energy: -229.700 Base-Backbone interact. energy: 2.132 local terms energy: -239.662502 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -61.192 Dist. restrs. and SS energy: 5.629 (S_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: 184 Temperature: 1.100000 Total energy: -768.253177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.253177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.663245 (E_RNA) where: Base-Base interactions energy: -537.893 where: short stacking energy: -240.502 Base-Backbone interact. energy: -0.670 local terms energy: -230.099996 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -57.552 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -734.922108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.922108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.225790 (E_RNA) where: Base-Base interactions energy: -507.154 where: short stacking energy: -200.333 Base-Backbone interact. energy: -0.975 local terms energy: -227.096277 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -728.209047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.209047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.384662 (E_RNA) where: Base-Base interactions energy: -509.581 where: short stacking energy: -207.524 Base-Backbone interact. energy: -0.132 local terms energy: -219.671874 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -57.114 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -711.080662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.080662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.362058 (E_RNA) where: Base-Base interactions energy: -490.394 where: short stacking energy: -207.832 Base-Backbone interact. energy: -1.461 local terms energy: -219.506941 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -657.949409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.949409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.509714 (E_RNA) where: Base-Base interactions energy: -450.013 where: short stacking energy: -177.343 Base-Backbone interact. energy: -1.424 local terms energy: -209.073178 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: 2.560 (S_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: 184 Temperature: 1.350000 Total energy: -602.984337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.984337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.741655 (E_RNA) where: Base-Base interactions energy: -412.309 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.078 local terms energy: -191.354792 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.757 (S_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: 185 Temperature: 0.900000 Total energy: -882.794444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.794444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.369123 (E_RNA) where: Base-Base interactions energy: -639.166 where: short stacking energy: -255.523 Base-Backbone interact. energy: 6.591 local terms energy: -250.794016 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -69.235 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -837.971904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.971904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.199880 (E_RNA) where: Base-Base interactions energy: -590.087 where: short stacking energy: -242.515 Base-Backbone interact. energy: -1.831 local terms energy: -246.282134 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -65.130 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -826.563796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.563796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.192783 (E_RNA) where: Base-Base interactions energy: -565.510 where: short stacking energy: -240.673 Base-Backbone interact. energy: -2.528 local terms energy: -259.155457 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -75.098 Dist. restrs. and SS energy: 0.629 (S_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: -806.826489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.826489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.910754 (E_RNA) where: Base-Base interactions energy: -568.695 where: short stacking energy: -234.295 Base-Backbone interact. energy: -0.350 local terms energy: -243.866123 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: 6.084 (S_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: 185 Temperature: 1.100000 Total energy: -774.284605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.284605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.629185 (E_RNA) where: Base-Base interactions energy: -540.081 where: short stacking energy: -228.580 Base-Backbone interact. energy: -0.381 local terms energy: -234.167183 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -68.512 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -738.717797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.717797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.273540 (E_RNA) where: Base-Base interactions energy: -502.559 where: short stacking energy: -228.597 Base-Backbone interact. energy: -0.418 local terms energy: -236.296703 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -737.776546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.776546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.295338 (E_RNA) where: Base-Base interactions energy: -524.526 where: short stacking energy: -225.785 Base-Backbone interact. energy: 0.872 local terms energy: -214.641374 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -69.595 Dist. restrs. and SS energy: 0.519 (S_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: 185 Temperature: 1.250000 Total energy: -668.768241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.768241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.372763 (E_RNA) where: Base-Base interactions energy: -469.481 where: short stacking energy: -187.968 Base-Backbone interact. energy: -0.245 local terms energy: -202.646401 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -58.183 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -659.215102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.215102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.897828 (E_RNA) where: Base-Base interactions energy: -443.221 where: short stacking energy: -183.894 Base-Backbone interact. energy: -0.874 local terms energy: -215.802810 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.683 (S_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: 185 Temperature: 1.350000 Total energy: -580.772324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.772324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220990 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -144.416 Base-Backbone interact. energy: -1.919 local terms energy: -173.245467 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -891.386113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.386113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.581824 (E_RNA) where: Base-Base interactions energy: -633.156 where: short stacking energy: -239.258 Base-Backbone interact. energy: -1.197 local terms energy: -257.228988 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -68.422 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -836.752689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.752689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.058682 (E_RNA) where: Base-Base interactions energy: -594.691 where: short stacking energy: -236.852 Base-Backbone interact. energy: -0.929 local terms energy: -241.438718 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -64.825 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -814.243003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.243003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.468729 (E_RNA) where: Base-Base interactions energy: -575.598 where: short stacking energy: -244.947 Base-Backbone interact. energy: 2.099 local terms energy: -240.970481 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -62.458 Dist. restrs. and SS energy: 0.226 (S_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: -825.886290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.886290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.156372 (E_RNA) where: Base-Base interactions energy: -580.735 where: short stacking energy: -239.315 Base-Backbone interact. energy: -1.260 local terms energy: -250.161407 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -66.972 Dist. restrs. and SS energy: 6.270 (S_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: 186 Temperature: 1.100000 Total energy: -768.361986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.361986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.581644 (E_RNA) where: Base-Base interactions energy: -522.648 where: short stacking energy: -225.615 Base-Backbone interact. energy: -0.770 local terms energy: -245.164019 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -64.644 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -750.682929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.682929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.293377 (E_RNA) where: Base-Base interactions energy: -522.171 where: short stacking energy: -224.246 Base-Backbone interact. energy: -0.770 local terms energy: -228.352312 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -61.908 Dist. restrs. and SS energy: 0.610 (S_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: 186 Temperature: 1.200000 Total energy: -681.422792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.422792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.431933 (E_RNA) where: Base-Base interactions energy: -472.890 where: short stacking energy: -177.081 Base-Backbone interact. energy: -0.746 local terms energy: -208.795784 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -53.650 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -708.768430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.768430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.440770 (E_RNA) where: Base-Base interactions energy: -487.485 where: short stacking energy: -210.324 Base-Backbone interact. energy: -0.062 local terms energy: -221.894346 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -61.432 Dist. restrs. and SS energy: 0.672 (S_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: 186 Temperature: 1.300000 Total energy: -607.131162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.131162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812766 (E_RNA) where: Base-Base interactions energy: -435.993 where: short stacking energy: -165.206 Base-Backbone interact. energy: -1.181 local terms energy: -170.638518 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -639.593361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.593361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.455060 (E_RNA) where: Base-Base interactions energy: -451.298 where: short stacking energy: -170.460 Base-Backbone interact. energy: -1.208 local terms energy: -187.948589 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -901.994445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.994445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.702749 (E_RNA) where: Base-Base interactions energy: -644.501 where: short stacking energy: -266.135 Base-Backbone interact. energy: -0.325 local terms energy: -257.876502 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -827.118271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.118271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.508511 (E_RNA) where: Base-Base interactions energy: -571.292 where: short stacking energy: -234.493 Base-Backbone interact. energy: 2.433 local terms energy: -258.649350 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -61.930 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -815.593777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.593777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.851843 (E_RNA) where: Base-Base interactions energy: -574.402 where: short stacking energy: -242.384 Base-Backbone interact. energy: -1.091 local terms energy: -240.358700 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -69.205 Dist. restrs. and SS energy: 0.258 (S_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: 187 Temperature: 1.050000 Total energy: -795.442346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.442346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.123305 (E_RNA) where: Base-Base interactions energy: -547.733 where: short stacking energy: -243.121 Base-Backbone interact. energy: -0.688 local terms energy: -247.702510 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: 0.681 (S_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: -801.134591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.134591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.649665 (E_RNA) where: Base-Base interactions energy: -576.617 where: short stacking energy: -222.511 Base-Backbone interact. energy: -0.409 local terms energy: -229.623640 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -62.052 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -739.106109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.106109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.908498 (E_RNA) where: Base-Base interactions energy: -514.217 where: short stacking energy: -218.613 Base-Backbone interact. energy: 1.146 local terms energy: -226.837067 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -58.431 Dist. restrs. and SS energy: 0.802 (S_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: 187 Temperature: 1.200000 Total energy: -729.969861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.969861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.288690 (E_RNA) where: Base-Base interactions energy: -504.791 where: short stacking energy: -211.195 Base-Backbone interact. energy: -1.681 local terms energy: -223.816573 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -719.238474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.238474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.718707 (E_RNA) where: Base-Base interactions energy: -495.792 where: short stacking energy: -208.129 Base-Backbone interact. energy: -2.757 local terms energy: -221.170073 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: 0.480 (S_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: 187 Temperature: 1.300000 Total energy: -634.306872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.306872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.174568 (E_RNA) where: Base-Base interactions energy: -455.346 where: short stacking energy: -184.343 Base-Backbone interact. energy: -0.559 local terms energy: -179.269431 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -624.042975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.042975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.975120 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -176.494 Base-Backbone interact. energy: -1.209 local terms energy: -196.865846 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.932 (S_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: 188 Temperature: 0.900000 Total energy: -890.150968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.150968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.443105 (E_RNA) where: Base-Base interactions energy: -631.839 where: short stacking energy: -247.588 Base-Backbone interact. energy: -0.535 local terms energy: -258.068740 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -837.551296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.551296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.458188 (E_RNA) where: Base-Base interactions energy: -582.552 where: short stacking energy: -230.745 Base-Backbone interact. energy: -1.591 local terms energy: -254.315883 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -808.069561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.069561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.913898 (E_RNA) where: Base-Base interactions energy: -577.258 where: short stacking energy: -240.354 Base-Backbone interact. energy: -0.902 local terms energy: -230.754440 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -64.697 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -813.471849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.471849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.136429 (E_RNA) where: Base-Base interactions energy: -569.015 where: short stacking energy: -246.693 Base-Backbone interact. energy: -1.837 local terms energy: -243.284492 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -68.983 Dist. restrs. and SS energy: 0.665 (S_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: -791.809337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.809337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.786135 (E_RNA) where: Base-Base interactions energy: -552.399 where: short stacking energy: -233.392 Base-Backbone interact. energy: -2.121 local terms energy: -243.266719 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -72.593 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -746.491331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.491331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.992815 (E_RNA) where: Base-Base interactions energy: -525.817 where: short stacking energy: -217.013 Base-Backbone interact. energy: -1.108 local terms energy: -220.067343 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 0.501 (S_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: 188 Temperature: 1.200000 Total energy: -714.651938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.651938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.046240 (E_RNA) where: Base-Base interactions energy: -520.903 where: short stacking energy: -204.922 Base-Backbone interact. energy: -2.696 local terms energy: -191.447354 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -715.428294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.428294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.907871 (E_RNA) where: Base-Base interactions energy: -515.943 where: short stacking energy: -211.714 Base-Backbone interact. energy: -0.114 local terms energy: -199.850671 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: 0.480 (S_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: 188 Temperature: 1.300000 Total energy: -631.211595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.211595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.811084 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -173.034 Base-Backbone interact. energy: -0.690 local terms energy: -197.638089 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -640.469176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.469176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.284576 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -164.867 Base-Backbone interact. energy: 1.327 local terms energy: -201.416077 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.815 (S_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: 189 Temperature: 0.900000 Total energy: -891.816906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.816906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.521863 (E_RNA) where: Base-Base interactions energy: -639.624 where: short stacking energy: -262.728 Base-Backbone interact. energy: -2.053 local terms energy: -250.844704 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -849.484149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.484149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.580568 (E_RNA) where: Base-Base interactions energy: -598.392 where: short stacking energy: -248.553 Base-Backbone interact. energy: -1.344 local terms energy: -250.844851 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -70.074 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -816.994810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.994810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.466632 (E_RNA) where: Base-Base interactions energy: -572.438 where: short stacking energy: -231.217 Base-Backbone interact. energy: -1.083 local terms energy: -243.945189 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -60.897 Dist. restrs. and SS energy: 0.472 (S_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: 189 Temperature: 1.050000 Total energy: -810.762817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.762817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.269682 (E_RNA) where: Base-Base interactions energy: -559.595 where: short stacking energy: -245.963 Base-Backbone interact. energy: -0.584 local terms energy: -251.091022 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -67.361 Dist. restrs. and SS energy: 0.507 (S_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: -777.420541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.420541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.301431 (E_RNA) where: Base-Base interactions energy: -554.952 where: short stacking energy: -224.003 Base-Backbone interact. energy: -3.535 local terms energy: -224.814354 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -744.096528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.096528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.929276 (E_RNA) where: Base-Base interactions energy: -520.401 where: short stacking energy: -204.077 Base-Backbone interact. energy: -2.146 local terms energy: -222.383009 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -58.947 Dist. restrs. and SS energy: 0.833 (S_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: 189 Temperature: 1.200000 Total energy: -736.392959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.392959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.778318 (E_RNA) where: Base-Base interactions energy: -525.435 where: short stacking energy: -209.871 Base-Backbone interact. energy: 0.728 local terms energy: -213.071418 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -57.870 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -703.307261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.307261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.923034 (E_RNA) where: Base-Base interactions energy: -486.932 where: short stacking energy: -193.850 Base-Backbone interact. energy: -0.928 local terms energy: -216.063402 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 0.616 (S_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: 189 Temperature: 1.300000 Total energy: -663.171408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.171408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.946032 (E_RNA) where: Base-Base interactions energy: -475.740 where: short stacking energy: -174.587 Base-Backbone interact. energy: -1.272 local terms energy: -186.933632 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -647.276467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.276467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.056633 (E_RNA) where: Base-Base interactions energy: -453.701 where: short stacking energy: -185.136 Base-Backbone interact. energy: 0.024 local terms energy: -194.379099 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -889.329925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.329925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.131917 (E_RNA) where: Base-Base interactions energy: -639.020 where: short stacking energy: -266.432 Base-Backbone interact. energy: -1.687 local terms energy: -249.424991 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -69.406 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -863.177092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.177092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.111129 (E_RNA) where: Base-Base interactions energy: -607.689 where: short stacking energy: -240.289 Base-Backbone interact. energy: -1.009 local terms energy: -255.412630 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -66.875 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -832.480412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.480412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.040370 (E_RNA) where: Base-Base interactions energy: -588.689 where: short stacking energy: -240.330 Base-Backbone interact. energy: -0.500 local terms energy: -243.851112 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -69.171 Dist. restrs. and SS energy: 0.560 (S_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: 190 Temperature: 1.050000 Total energy: -810.721994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.721994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.170689 (E_RNA) where: Base-Base interactions energy: -557.740 where: short stacking energy: -232.092 Base-Backbone interact. energy: -0.843 local terms energy: -252.587136 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -66.525 Dist. restrs. and SS energy: 0.449 (S_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: -784.623234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.623234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.644513 (E_RNA) where: Base-Base interactions energy: -555.671 where: short stacking energy: -228.842 Base-Backbone interact. energy: 0.598 local terms energy: -234.571343 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -62.970 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -742.859934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.859934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.237112 (E_RNA) where: Base-Base interactions energy: -529.162 where: short stacking energy: -210.304 Base-Backbone interact. energy: 0.619 local terms energy: -214.693750 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 0.377 (S_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: 190 Temperature: 1.200000 Total energy: -731.703370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.703370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.582792 (E_RNA) where: Base-Base interactions energy: -510.121 where: short stacking energy: -205.522 Base-Backbone interact. energy: -0.271 local terms energy: -222.190092 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -664.627112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.627112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.875891 (E_RNA) where: Base-Base interactions energy: -485.614 where: short stacking energy: -203.642 Base-Backbone interact. energy: -1.059 local terms energy: -178.202677 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -689.842286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.842286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.797931 (E_RNA) where: Base-Base interactions energy: -485.014 where: short stacking energy: -208.787 Base-Backbone interact. energy: 0.184 local terms energy: -205.967953 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -57.014 Dist. restrs. and SS energy: 0.956 (S_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: 190 Temperature: 1.350000 Total energy: -640.060086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.060086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.835681 (E_RNA) where: Base-Base interactions energy: -435.608 where: short stacking energy: -176.492 Base-Backbone interact. energy: 6.095 local terms energy: -211.323403 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -888.030784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.030784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.895365 (E_RNA) where: Base-Base interactions energy: -626.357 where: short stacking energy: -254.952 Base-Backbone interact. energy: 0.715 local terms energy: -263.253093 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -69.741 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -864.543496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.543496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.784511 (E_RNA) where: Base-Base interactions energy: -611.844 where: short stacking energy: -240.535 Base-Backbone interact. energy: -1.489 local terms energy: -251.450727 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -823.464744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.464744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.656857 (E_RNA) where: Base-Base interactions energy: -573.280 where: short stacking energy: -248.632 Base-Backbone interact. energy: -0.933 local terms energy: -249.444680 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -64.118 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -805.680171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.680171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.496190 (E_RNA) where: Base-Base interactions energy: -560.336 where: short stacking energy: -242.749 Base-Backbone interact. energy: -0.342 local terms energy: -245.818079 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -70.471 Dist. restrs. and SS energy: 0.816 (S_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: -764.765769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.765769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.999165 (E_RNA) where: Base-Base interactions energy: -531.410 where: short stacking energy: -227.138 Base-Backbone interact. energy: -0.910 local terms energy: -237.678632 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -755.864389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.864389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.024431 (E_RNA) where: Base-Base interactions energy: -546.536 where: short stacking energy: -213.323 Base-Backbone interact. energy: -1.057 local terms energy: -209.431410 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: 1.160 (S_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: 191 Temperature: 1.200000 Total energy: -716.594661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.594661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.263316 (E_RNA) where: Base-Base interactions energy: -495.828 where: short stacking energy: -202.578 Base-Backbone interact. energy: -0.567 local terms energy: -220.868581 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -696.673230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.673230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.376993 (E_RNA) where: Base-Base interactions energy: -479.924 where: short stacking energy: -203.131 Base-Backbone interact. energy: -0.239 local terms energy: -217.214494 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -54.535 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -658.849950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.849950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.257050 (E_RNA) where: Base-Base interactions energy: -450.900 where: short stacking energy: -175.007 Base-Backbone interact. energy: -1.560 local terms energy: -206.797100 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.407 (S_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: 191 Temperature: 1.350000 Total energy: -629.557536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.557536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.888888 (E_RNA) where: Base-Base interactions energy: -434.759 where: short stacking energy: -178.895 Base-Backbone interact. energy: 2.665 local terms energy: -197.794510 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -890.843703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.843703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.833727 (E_RNA) where: Base-Base interactions energy: -626.657 where: short stacking energy: -251.295 Base-Backbone interact. energy: -0.666 local terms energy: -264.510978 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -863.244000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.244000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.698957 (E_RNA) where: Base-Base interactions energy: -601.140 where: short stacking energy: -248.763 Base-Backbone interact. energy: 1.409 local terms energy: -263.967544 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -823.387472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.387472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.894807 (E_RNA) where: Base-Base interactions energy: -580.069 where: short stacking energy: -230.603 Base-Backbone interact. energy: -1.698 local terms energy: -242.127334 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -60.927 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -788.898250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.898250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.301333 (E_RNA) where: Base-Base interactions energy: -554.614 where: short stacking energy: -234.998 Base-Backbone interact. energy: -1.067 local terms energy: -233.620935 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -66.210 Dist. restrs. and SS energy: 0.403 (S_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: -780.799013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.799013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.479014 (E_RNA) where: Base-Base interactions energy: -540.407 where: short stacking energy: -227.510 Base-Backbone interact. energy: 0.529 local terms energy: -246.600489 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -69.341 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -764.617252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.617252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.034041 (E_RNA) where: Base-Base interactions energy: -520.793 where: short stacking energy: -209.095 Base-Backbone interact. energy: 1.800 local terms energy: -246.041758 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -707.592701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.592701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.585865 (E_RNA) where: Base-Base interactions energy: -468.034 where: short stacking energy: -183.734 Base-Backbone interact. energy: -0.553 local terms energy: -239.998811 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -698.625688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.625688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.403249 (E_RNA) where: Base-Base interactions energy: -484.293 where: short stacking energy: -217.142 Base-Backbone interact. energy: 5.696 local terms energy: -220.806472 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -62.423 Dist. restrs. and SS energy: 0.778 (S_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: 192 Temperature: 1.300000 Total energy: -674.084498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.084498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.001524 (E_RNA) where: Base-Base interactions energy: -487.597 where: short stacking energy: -182.889 Base-Backbone interact. energy: -0.790 local terms energy: -186.614765 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -677.508301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.508301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.022913 (E_RNA) where: Base-Base interactions energy: -490.115 where: short stacking energy: -196.851 Base-Backbone interact. energy: -0.402 local terms energy: -187.506298 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -900.971406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.971406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.375766 (E_RNA) where: Base-Base interactions energy: -652.870 where: short stacking energy: -264.446 Base-Backbone interact. energy: -2.416 local terms energy: -246.090064 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -858.713953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.713953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.183535 (E_RNA) where: Base-Base interactions energy: -605.522 where: short stacking energy: -248.635 Base-Backbone interact. energy: 0.332 local terms energy: -253.993395 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -66.724 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -825.318270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.318270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.442292 (E_RNA) where: Base-Base interactions energy: -587.096 where: short stacking energy: -226.817 Base-Backbone interact. energy: -1.591 local terms energy: -236.755519 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -63.755 Dist. restrs. and SS energy: 0.124 (S_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: 193 Temperature: 1.050000 Total energy: -820.968023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.968023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.576743 (E_RNA) where: Base-Base interactions energy: -588.395 where: short stacking energy: -250.252 Base-Backbone interact. energy: 1.242 local terms energy: -234.423260 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -71.793 Dist. restrs. and SS energy: 0.609 (S_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: -771.645978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.645978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.934878 (E_RNA) where: Base-Base interactions energy: -533.221 where: short stacking energy: -210.736 Base-Backbone interact. energy: 1.905 local terms energy: -245.618875 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: 5.289 (S_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: 193 Temperature: 1.150000 Total energy: -750.374176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.374176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.830408 (E_RNA) where: Base-Base interactions energy: -528.894 where: short stacking energy: -228.436 Base-Backbone interact. energy: -0.498 local terms energy: -221.438100 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -716.738772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.738772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.293719 (E_RNA) where: Base-Base interactions energy: -512.823 where: short stacking energy: -211.428 Base-Backbone interact. energy: -0.924 local terms energy: -203.547076 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -62.089 Dist. restrs. and SS energy: 0.555 (S_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: -692.350384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.350384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.813133 (E_RNA) where: Base-Base interactions energy: -489.401 where: short stacking energy: -195.410 Base-Backbone interact. energy: -0.724 local terms energy: -202.688094 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -674.813836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.813836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.171350 (E_RNA) where: Base-Base interactions energy: -480.966 where: short stacking energy: -200.221 Base-Backbone interact. energy: -1.297 local terms energy: -192.907861 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -639.095773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.095773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.422680 (E_RNA) where: Base-Base interactions energy: -441.825 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.175 local terms energy: -197.422893 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -890.521183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.521183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.179805 (E_RNA) where: Base-Base interactions energy: -636.351 where: short stacking energy: -255.715 Base-Backbone interact. energy: -1.698 local terms energy: -253.130438 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -67.975 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -875.166631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.166631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.392384 (E_RNA) where: Base-Base interactions energy: -618.109 where: short stacking energy: -259.651 Base-Backbone interact. energy: -1.632 local terms energy: -255.650842 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -70.671 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -819.680686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.680686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.945055 (E_RNA) where: Base-Base interactions energy: -569.991 where: short stacking energy: -242.814 Base-Backbone interact. energy: 2.058 local terms energy: -252.012861 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -64.186 Dist. restrs. and SS energy: 0.264 (S_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: 194 Temperature: 1.050000 Total energy: -815.928969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.928969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.510074 (E_RNA) where: Base-Base interactions energy: -567.342 where: short stacking energy: -255.880 Base-Backbone interact. energy: -0.195 local terms energy: -248.972709 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -792.205401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.205401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.316456 (E_RNA) where: Base-Base interactions energy: -546.449 where: short stacking energy: -223.110 Base-Backbone interact. energy: 3.053 local terms energy: -249.919950 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -54.585 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: 1.111 (S_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: -768.888018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.888018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.403073 (E_RNA) where: Base-Base interactions energy: -547.995 where: short stacking energy: -236.506 Base-Backbone interact. energy: -0.541 local terms energy: -228.867710 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -70.106 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -680.212448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.212448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.139867 (E_RNA) where: Base-Base interactions energy: -474.604 where: short stacking energy: -193.049 Base-Backbone interact. energy: -0.026 local terms energy: -206.510411 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -668.337508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.337508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.027189 (E_RNA) where: Base-Base interactions energy: -443.408 where: short stacking energy: -202.270 Base-Backbone interact. energy: 3.274 local terms energy: -230.893148 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -637.502631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.502631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.253819 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -184.450 Base-Backbone interact. energy: -0.367 local terms energy: -198.964774 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -623.136601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.136601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.932028 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -189.600 Base-Backbone interact. energy: -0.672 local terms energy: -178.107914 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -886.385220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.385220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.758807 (E_RNA) where: Base-Base interactions energy: -638.639 where: short stacking energy: -261.324 Base-Backbone interact. energy: -1.854 local terms energy: -246.266260 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -866.907611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.907611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.708692 (E_RNA) where: Base-Base interactions energy: -599.048 where: short stacking energy: -251.176 Base-Backbone interact. energy: -2.185 local terms energy: -266.475275 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -76.365 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -821.257707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.257707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.146547 (E_RNA) where: Base-Base interactions energy: -575.478 where: short stacking energy: -246.645 Base-Backbone interact. energy: -0.862 local terms energy: -245.807088 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -68.042 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -779.365836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.365836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.681401 (E_RNA) where: Base-Base interactions energy: -525.668 where: short stacking energy: -238.524 Base-Backbone interact. energy: -1.159 local terms energy: -253.854689 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -66.020 Dist. restrs. and SS energy: 1.316 (S_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: 195 Temperature: 1.100000 Total energy: -774.263786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.263786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.807818 (E_RNA) where: Base-Base interactions energy: -551.190 where: short stacking energy: -240.558 Base-Backbone interact. energy: -0.443 local terms energy: -223.174298 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -64.552 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -726.180365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.180365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.836009 (E_RNA) where: Base-Base interactions energy: -512.141 where: short stacking energy: -201.156 Base-Backbone interact. energy: -2.306 local terms energy: -212.389333 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.656 (S_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: -731.465512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.465512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.229471 (E_RNA) where: Base-Base interactions energy: -514.136 where: short stacking energy: -222.968 Base-Backbone interact. energy: -1.955 local terms energy: -221.138591 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -653.203955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.203955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.987533 (E_RNA) where: Base-Base interactions energy: -465.551 where: short stacking energy: -197.097 Base-Backbone interact. energy: -0.549 local terms energy: -187.887413 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -629.719611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.719611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.736503 (E_RNA) where: Base-Base interactions energy: -441.833 where: short stacking energy: -192.307 Base-Backbone interact. energy: 0.984 local terms energy: -189.887496 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -619.056986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.056986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.368576 (E_RNA) where: Base-Base interactions energy: -440.862 where: short stacking energy: -185.569 Base-Backbone interact. energy: -0.241 local terms energy: -179.265422 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 1.312 (S_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: 196 Temperature: 0.900000 Total energy: -886.268965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.268965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.806641 (E_RNA) where: Base-Base interactions energy: -635.102 where: short stacking energy: -249.119 Base-Backbone interact. energy: -0.440 local terms energy: -251.265537 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -877.891560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.891560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.096108 (E_RNA) where: Base-Base interactions energy: -625.964 where: short stacking energy: -259.625 Base-Backbone interact. energy: 1.694 local terms energy: -254.826081 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -70.899 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. 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: -811.044343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.044343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.841597 (E_RNA) where: Base-Base interactions energy: -581.319 where: short stacking energy: -233.899 Base-Backbone interact. energy: -0.016 local terms energy: -230.506872 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -61.874 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. 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: -803.546841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.546841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.904994 (E_RNA) where: Base-Base interactions energy: -562.182 where: short stacking energy: -219.313 Base-Backbone interact. energy: -1.697 local terms energy: -240.025798 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: 0.358 (S_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: 196 Temperature: 1.100000 Total energy: -785.281821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.281821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.720780 (E_RNA) where: Base-Base interactions energy: -548.183 where: short stacking energy: -231.025 Base-Backbone interact. energy: -1.069 local terms energy: -236.468872 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -735.305577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.305577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.832454 (E_RNA) where: Base-Base interactions energy: -509.421 where: short stacking energy: -224.403 Base-Backbone interact. energy: -1.725 local terms energy: -224.686876 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: 0.527 (S_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: 196 Temperature: 1.200000 Total energy: -713.778174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.778174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.145896 (E_RNA) where: Base-Base interactions energy: -492.106 where: short stacking energy: -202.686 Base-Backbone interact. energy: -1.293 local terms energy: -226.746395 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -59.837 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -645.500734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.500734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.270975 (E_RNA) where: Base-Base interactions energy: -449.459 where: short stacking energy: -183.946 Base-Backbone interact. energy: -1.347 local terms energy: -195.464397 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. 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: -634.581190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.581190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.539146 (E_RNA) where: Base-Base interactions energy: -446.691 where: short stacking energy: -176.946 Base-Backbone interact. energy: -0.078 local terms energy: -188.769776 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -607.112367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.112367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.982546 (E_RNA) where: Base-Base interactions energy: -428.216 where: short stacking energy: -175.452 Base-Backbone interact. energy: 0.470 local terms energy: -180.237192 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.870 (S_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: 197 Temperature: 0.900000 Total energy: -887.523880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.523880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.011761 (E_RNA) where: Base-Base interactions energy: -639.671 where: short stacking energy: -248.529 Base-Backbone interact. energy: -0.553 local terms energy: -247.788049 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -70.101 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -856.997916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.997916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.434481 (E_RNA) where: Base-Base interactions energy: -617.358 where: short stacking energy: -257.670 Base-Backbone interact. energy: 2.965 local terms energy: -243.041241 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -71.501 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -820.520022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.520022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.742165 (E_RNA) where: Base-Base interactions energy: -573.023 where: short stacking energy: -230.740 Base-Backbone interact. energy: -0.460 local terms energy: -247.258993 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -826.054715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.054715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.393008 (E_RNA) where: Base-Base interactions energy: -600.498 where: short stacking energy: -234.215 Base-Backbone interact. energy: -0.681 local terms energy: -225.213882 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -63.107 Dist. restrs. and SS energy: 0.338 (S_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: 197 Temperature: 1.100000 Total energy: -783.319938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.319938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.522560 (E_RNA) where: Base-Base interactions energy: -550.447 where: short stacking energy: -239.623 Base-Backbone interact. energy: -0.410 local terms energy: -232.666032 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -66.447 Dist. restrs. and SS energy: 0.203 (S_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: 197 Temperature: 1.150000 Total energy: -775.429875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.429875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.705770 (E_RNA) where: Base-Base interactions energy: -546.693 where: short stacking energy: -217.101 Base-Backbone interact. energy: 1.748 local terms energy: -235.760665 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. 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: -704.267636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.267636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.713600 (E_RNA) where: Base-Base interactions energy: -490.499 where: short stacking energy: -205.361 Base-Backbone interact. energy: 2.329 local terms energy: -216.543687 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -660.328074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.328074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.456719 (E_RNA) where: Base-Base interactions energy: -438.620 where: short stacking energy: -170.299 Base-Backbone interact. energy: -1.515 local terms energy: -221.321743 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -642.871035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.871035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.609773 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -182.221 Base-Backbone interact. energy: -0.899 local terms energy: -208.396576 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -601.825230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.825230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.316083 (E_RNA) where: Base-Base interactions energy: -439.132 where: short stacking energy: -176.502 Base-Backbone interact. energy: -1.379 local terms energy: -161.804985 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.491 (S_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: 198 Temperature: 0.900000 Total energy: -902.589262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.589262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.150966 (E_RNA) where: Base-Base interactions energy: -639.169 where: short stacking energy: -254.365 Base-Backbone interact. energy: -0.386 local terms energy: -263.595853 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -59.714 flat angles C4'-P-C4' energy: -58.575 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -69.633 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -859.339559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.339559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.669982 (E_RNA) where: Base-Base interactions energy: -598.327 where: short stacking energy: -236.366 Base-Backbone interact. energy: -0.361 local terms energy: -260.981338 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -57.294 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -818.130733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.130733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.564586 (E_RNA) where: Base-Base interactions energy: -564.602 where: short stacking energy: -246.636 Base-Backbone interact. energy: 0.668 local terms energy: -254.630541 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -67.071 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -803.352839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.352839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.311520 (E_RNA) where: Base-Base interactions energy: -563.987 where: short stacking energy: -232.567 Base-Backbone interact. energy: -0.710 local terms energy: -239.614583 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -64.899 Dist. restrs. and SS energy: 0.959 (S_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: 198 Temperature: 1.100000 Total energy: -786.790182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.790182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.368029 (E_RNA) where: Base-Base interactions energy: -545.224 where: short stacking energy: -238.281 Base-Backbone interact. energy: -1.069 local terms energy: -241.075325 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -64.023 Dist. restrs. and SS energy: 0.578 (S_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: 198 Temperature: 1.150000 Total energy: -742.260341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.260341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.481709 (E_RNA) where: Base-Base interactions energy: -512.978 where: short stacking energy: -205.803 Base-Backbone interact. energy: -1.753 local terms energy: -231.750752 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -705.994485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.994485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.362292 (E_RNA) where: Base-Base interactions energy: -494.255 where: short stacking energy: -210.962 Base-Backbone interact. energy: -0.446 local terms energy: -211.660707 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 0.368 (S_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: -656.768337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.768337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.570594 (E_RNA) where: Base-Base interactions energy: -464.546 where: short stacking energy: -185.697 Base-Backbone interact. energy: 0.754 local terms energy: -195.779091 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -55.205 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -646.599659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.599659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.841744 (E_RNA) where: Base-Base interactions energy: -447.923 where: short stacking energy: -185.320 Base-Backbone interact. energy: 0.506 local terms energy: -199.425422 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -652.598378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.598378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.835086 (E_RNA) where: Base-Base interactions energy: -446.982 where: short stacking energy: -180.448 Base-Backbone interact. energy: 0.307 local terms energy: -207.159591 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 1.237 (S_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: 199 Temperature: 0.900000 Total energy: -887.214382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.214382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.530830 (E_RNA) where: Base-Base interactions energy: -626.550 where: short stacking energy: -249.092 Base-Backbone interact. energy: 1.634 local terms energy: -262.614870 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -69.110 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -849.898099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.898099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.181530 (E_RNA) where: Base-Base interactions energy: -605.422 where: short stacking energy: -261.512 Base-Backbone interact. energy: -0.937 local terms energy: -243.823131 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -66.180 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -806.326201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.326201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.043096 (E_RNA) where: Base-Base interactions energy: -572.399 where: short stacking energy: -235.919 Base-Backbone interact. energy: -0.808 local terms energy: -233.835929 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -66.364 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -809.164734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.164734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.503781 (E_RNA) where: Base-Base interactions energy: -579.650 where: short stacking energy: -229.637 Base-Backbone interact. energy: -0.884 local terms energy: -228.969247 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -58.779 Dist. restrs. and SS energy: 0.339 (S_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: 199 Temperature: 1.100000 Total energy: -785.336720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.336720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.889763 (E_RNA) where: Base-Base interactions energy: -550.284 where: short stacking energy: -213.446 Base-Backbone interact. energy: 1.363 local terms energy: -236.968310 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: 0.553 (S_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: 199 Temperature: 1.150000 Total energy: -754.153145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.153145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.757906 (E_RNA) where: Base-Base interactions energy: -530.898 where: short stacking energy: -209.974 Base-Backbone interact. energy: 0.306 local terms energy: -228.165884 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -64.381 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -730.168442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.168442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.981197 (E_RNA) where: Base-Base interactions energy: -502.519 where: short stacking energy: -204.425 Base-Backbone interact. energy: -0.283 local terms energy: -228.179136 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 0.813 (S_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: -705.300906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.300906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.570273 (E_RNA) where: Base-Base interactions energy: -484.118 where: short stacking energy: -207.513 Base-Backbone interact. energy: -0.698 local terms energy: -220.753684 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -679.553402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.553402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.389939 (E_RNA) where: Base-Base interactions energy: -474.600 where: short stacking energy: -186.964 Base-Backbone interact. energy: -0.623 local terms energy: -205.166595 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -607.533565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.533565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.525366 (E_RNA) where: Base-Base interactions energy: -409.568 where: short stacking energy: -165.794 Base-Backbone interact. energy: -1.036 local terms energy: -197.920924 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. 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: -867.029475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.029475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.961748 (E_RNA) where: Base-Base interactions energy: -613.692 where: short stacking energy: -259.109 Base-Backbone interact. energy: -1.779 local terms energy: -252.490684 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -70.036 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -848.822965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.822965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.162408 (E_RNA) where: Base-Base interactions energy: -597.186 where: short stacking energy: -242.273 Base-Backbone interact. energy: -0.586 local terms energy: -251.390328 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -789.678543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.678543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.105307 (E_RNA) where: Base-Base interactions energy: -563.789 where: short stacking energy: -240.775 Base-Backbone interact. energy: -1.708 local terms energy: -224.607568 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -67.921 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -793.584202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.584202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.310298 (E_RNA) where: Base-Base interactions energy: -571.651 where: short stacking energy: -238.918 Base-Backbone interact. energy: 2.216 local terms energy: -224.875426 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -68.924 Dist. restrs. and SS energy: 0.726 (S_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: 200 Temperature: 1.100000 Total energy: -774.632455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.632455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.824737 (E_RNA) where: Base-Base interactions energy: -553.637 where: short stacking energy: -224.362 Base-Backbone interact. energy: -0.491 local terms energy: -225.696639 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -64.696 Dist. restrs. and SS energy: 5.192 (S_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: 200 Temperature: 1.150000 Total energy: -757.727613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.727613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.011847 (E_RNA) where: Base-Base interactions energy: -532.602 where: short stacking energy: -213.641 Base-Backbone interact. energy: -0.961 local terms energy: -225.448982 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. 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: -678.011579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.011579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.799421 (E_RNA) where: Base-Base interactions energy: -468.351 where: short stacking energy: -184.924 Base-Backbone interact. energy: -0.155 local terms energy: -210.293742 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -702.710413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.710413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.561914 (E_RNA) where: Base-Base interactions energy: -495.004 where: short stacking energy: -210.657 Base-Backbone interact. energy: 1.072 local terms energy: -209.630687 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -658.020100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.020100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.713137 (E_RNA) where: Base-Base interactions energy: -462.269 where: short stacking energy: -186.358 Base-Backbone interact. energy: -0.621 local terms energy: -195.823665 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -614.654947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.654947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.790867 (E_RNA) where: Base-Base interactions energy: -439.473 where: short stacking energy: -172.041 Base-Backbone interact. energy: -1.964 local terms energy: -174.354062 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. 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: -871.465430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.465430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.881468 (E_RNA) where: Base-Base interactions energy: -615.656 where: short stacking energy: -250.441 Base-Backbone interact. energy: -1.849 local terms energy: -254.375633 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -61.101 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -65.101 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -868.608178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.608178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.145551 (E_RNA) where: Base-Base interactions energy: -623.295 where: short stacking energy: -251.142 Base-Backbone interact. energy: -1.324 local terms energy: -244.526882 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -64.466 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. 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: -802.140347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.140347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.750545 (E_RNA) where: Base-Base interactions energy: -563.804 where: short stacking energy: -239.613 Base-Backbone interact. energy: -1.131 local terms energy: -237.815561 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -65.187 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. 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: -773.680136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.680136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.263197 (E_RNA) where: Base-Base interactions energy: -542.012 where: short stacking energy: -223.318 Base-Backbone interact. energy: -1.493 local terms energy: -230.757907 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -59.128 Dist. restrs. and SS energy: 0.583 (S_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: 201 Temperature: 1.100000 Total energy: -777.441229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.441229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.070744 (E_RNA) where: Base-Base interactions energy: -546.438 where: short stacking energy: -229.029 Base-Backbone interact. energy: 0.047 local terms energy: -236.679817 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: 5.630 (S_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: 201 Temperature: 1.150000 Total energy: -735.941912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.941912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.347876 (E_RNA) where: Base-Base interactions energy: -517.239 where: short stacking energy: -213.802 Base-Backbone interact. energy: -0.533 local terms energy: -218.576337 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -702.857845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.857845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.957465 (E_RNA) where: Base-Base interactions energy: -497.099 where: short stacking energy: -192.213 Base-Backbone interact. energy: -0.077 local terms energy: -206.780942 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -647.765794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.765794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.202657 (E_RNA) where: Base-Base interactions energy: -449.125 where: short stacking energy: -183.976 Base-Backbone interact. energy: -0.882 local terms energy: -198.196276 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -627.542782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.542782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.046801 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -178.950 Base-Backbone interact. energy: -0.397 local terms energy: -196.509241 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -642.017063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.017063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.446683 (E_RNA) where: Base-Base interactions energy: -462.528 where: short stacking energy: -191.575 Base-Backbone interact. energy: 2.163 local terms energy: -182.081956 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. 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: -872.427700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.427700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.769390 (E_RNA) where: Base-Base interactions energy: -618.469 where: short stacking energy: -259.460 Base-Backbone interact. energy: -0.849 local terms energy: -254.451332 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -69.467 Dist. restrs. and SS energy: 1.342 (S_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: 202 Temperature: 0.950000 Total energy: -840.701446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.701446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.972409 (E_RNA) where: Base-Base interactions energy: -594.404 where: short stacking energy: -255.648 Base-Backbone interact. energy: -0.137 local terms energy: -246.431234 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -70.311 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -801.687097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.687097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.839123 (E_RNA) where: Base-Base interactions energy: -561.905 where: short stacking energy: -211.918 Base-Backbone interact. energy: -2.195 local terms energy: -237.739383 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -781.272868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.272868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.579981 (E_RNA) where: Base-Base interactions energy: -556.629 where: short stacking energy: -226.192 Base-Backbone interact. energy: -1.422 local terms energy: -223.529608 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -762.696943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.696943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.531709 (E_RNA) where: Base-Base interactions energy: -535.233 where: short stacking energy: -217.910 Base-Backbone interact. energy: -1.078 local terms energy: -232.220114 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -68.692 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -744.144319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.144319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.564771 (E_RNA) where: Base-Base interactions energy: -527.303 where: short stacking energy: -209.249 Base-Backbone interact. energy: -1.402 local terms energy: -216.860529 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -64.276 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -696.115807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.115807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.069783 (E_RNA) where: Base-Base interactions energy: -455.115 where: short stacking energy: -197.328 Base-Backbone interact. energy: -0.415 local terms energy: -241.539407 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: 0.954 (S_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: 202 Temperature: 1.250000 Total energy: -669.524411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.524411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.153317 (E_RNA) where: Base-Base interactions energy: -474.897 where: short stacking energy: -197.094 Base-Backbone interact. energy: -1.277 local terms energy: -193.979569 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -653.701321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.701321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.306443 (E_RNA) where: Base-Base interactions energy: -469.302 where: short stacking energy: -184.632 Base-Backbone interact. energy: -1.111 local terms energy: -183.893465 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -624.580894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.580894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.884281 (E_RNA) where: Base-Base interactions energy: -435.669 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.617 local terms energy: -188.598182 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. 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: -876.603591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.603591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.277430 (E_RNA) where: Base-Base interactions energy: -625.249 where: short stacking energy: -257.325 Base-Backbone interact. energy: -1.418 local terms energy: -250.610489 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -68.877 Dist. restrs. and SS energy: 0.674 (S_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: 203 Temperature: 0.950000 Total energy: -853.717534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.717534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.503738 (E_RNA) where: Base-Base interactions energy: -591.224 where: short stacking energy: -252.279 Base-Backbone interact. energy: -1.012 local terms energy: -262.268388 where: bonds (distance) C4'-P energy: -53.095 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -70.465 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -826.474365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.474365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.541594 (E_RNA) where: Base-Base interactions energy: -575.902 where: short stacking energy: -234.267 Base-Backbone interact. energy: -0.477 local terms energy: -250.161967 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -63.993 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -783.458848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.458848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.154096 (E_RNA) where: Base-Base interactions energy: -556.253 where: short stacking energy: -233.095 Base-Backbone interact. energy: -3.138 local terms energy: -229.762977 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -62.087 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -767.371142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.371142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.777638 (E_RNA) where: Base-Base interactions energy: -551.167 where: short stacking energy: -236.015 Base-Backbone interact. energy: 1.040 local terms energy: -218.651374 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -67.437 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -738.507680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.507680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.964835 (E_RNA) where: Base-Base interactions energy: -525.277 where: short stacking energy: -214.397 Base-Backbone interact. energy: -1.767 local terms energy: -211.920356 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -56.449 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -675.030842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.030842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.577180 (E_RNA) where: Base-Base interactions energy: -458.659 where: short stacking energy: -191.823 Base-Backbone interact. energy: -1.795 local terms energy: -217.123260 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -675.865677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.865677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.400576 (E_RNA) where: Base-Base interactions energy: -473.990 where: short stacking energy: -194.507 Base-Backbone interact. energy: -0.561 local terms energy: -201.849091 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.535 (S_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: 203 Temperature: 1.300000 Total energy: -651.516323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.516323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.753676 (E_RNA) where: Base-Base interactions energy: -466.811 where: short stacking energy: -179.768 Base-Backbone interact. energy: 0.342 local terms energy: -185.285122 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -635.960254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.960254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.891764 (E_RNA) where: Base-Base interactions energy: -450.291 where: short stacking energy: -181.364 Base-Backbone interact. energy: 0.355 local terms energy: -186.955622 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. 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: -883.306845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.306845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.427729 (E_RNA) where: Base-Base interactions energy: -625.309 where: short stacking energy: -256.794 Base-Backbone interact. energy: 1.072 local terms energy: -259.190921 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -59.219 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -68.775 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -839.455011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.455011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.643247 (E_RNA) where: Base-Base interactions energy: -597.310 where: short stacking energy: -243.031 Base-Backbone interact. energy: 0.243 local terms energy: -242.576018 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -830.382434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.382434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.889232 (E_RNA) where: Base-Base interactions energy: -592.025 where: short stacking energy: -231.403 Base-Backbone interact. energy: -1.800 local terms energy: -237.064237 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -800.524480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.524480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.705325 (E_RNA) where: Base-Base interactions energy: -571.674 where: short stacking energy: -235.158 Base-Backbone interact. energy: 0.798 local terms energy: -235.829417 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -58.912 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -765.875033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.875033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.373629 (E_RNA) where: Base-Base interactions energy: -533.287 where: short stacking energy: -219.844 Base-Backbone interact. energy: 1.048 local terms energy: -234.135213 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 0.499 (S_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: 204 Temperature: 1.150000 Total energy: -726.161342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.161342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.858522 (E_RNA) where: Base-Base interactions energy: -505.696 where: short stacking energy: -196.530 Base-Backbone interact. energy: -0.846 local terms energy: -220.316441 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -674.828663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.828663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.056486 (E_RNA) where: Base-Base interactions energy: -473.448 where: short stacking energy: -195.848 Base-Backbone interact. energy: 2.121 local terms energy: -203.729665 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -654.712051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.712051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.036450 (E_RNA) where: Base-Base interactions energy: -443.878 where: short stacking energy: -179.810 Base-Backbone interact. energy: -1.233 local terms energy: -210.925711 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -651.256687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.256687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.461159 (E_RNA) where: Base-Base interactions energy: -470.514 where: short stacking energy: -187.796 Base-Backbone interact. energy: -2.071 local terms energy: -178.876100 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.204 (S_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: 204 Temperature: 1.350000 Total energy: -653.663595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.663595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.457371 (E_RNA) where: Base-Base interactions energy: -479.334 where: short stacking energy: -190.232 Base-Backbone interact. energy: -0.558 local terms energy: -174.564998 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. 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: -886.303918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.303918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.438116 (E_RNA) where: Base-Base interactions energy: -620.444 where: short stacking energy: -254.138 Base-Backbone interact. energy: -1.911 local terms energy: -264.083645 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -74.016 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -861.169285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.169285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.529488 (E_RNA) where: Base-Base interactions energy: -604.957 where: short stacking energy: -254.261 Base-Backbone interact. energy: 8.351 local terms energy: -264.923883 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -69.303 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -826.148490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.148490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.599620 (E_RNA) where: Base-Base interactions energy: -581.727 where: short stacking energy: -227.881 Base-Backbone interact. energy: -0.369 local terms energy: -244.503957 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -65.442 Dist. restrs. and SS energy: 0.451 (S_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: 205 Temperature: 1.050000 Total energy: -796.990969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.990969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.754890 (E_RNA) where: Base-Base interactions energy: -559.754 where: short stacking energy: -234.111 Base-Backbone interact. energy: 0.198 local terms energy: -242.199684 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: 4.764 (S_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: 205 Temperature: 1.100000 Total energy: -776.909527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.909527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.798717 (E_RNA) where: Base-Base interactions energy: -546.701 where: short stacking energy: -231.878 Base-Backbone interact. energy: -1.162 local terms energy: -229.935425 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -65.635 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -696.472515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.472515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.109811 (E_RNA) where: Base-Base interactions energy: -493.060 where: short stacking energy: -205.355 Base-Backbone interact. energy: -1.281 local terms energy: -202.769439 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.637 (S_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: 205 Temperature: 1.200000 Total energy: -711.639933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.639933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.246715 (E_RNA) where: Base-Base interactions energy: -510.283 where: short stacking energy: -203.212 Base-Backbone interact. energy: -0.831 local terms energy: -203.133137 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: 2.607 (S_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: 205 Temperature: 1.250000 Total energy: -703.647484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.647484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.194766 (E_RNA) where: Base-Base interactions energy: -485.887 where: short stacking energy: -187.606 Base-Backbone interact. energy: -1.262 local terms energy: -217.045816 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -642.403919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.403919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.100814 (E_RNA) where: Base-Base interactions energy: -437.777 where: short stacking energy: -169.132 Base-Backbone interact. energy: -1.455 local terms energy: -203.868839 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.697 (S_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: 205 Temperature: 1.350000 Total energy: -629.390310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.390310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.369037 (E_RNA) where: Base-Base interactions energy: -447.974 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.201 local terms energy: -182.194212 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -869.087214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.087214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.844877 (E_RNA) where: Base-Base interactions energy: -620.541 where: short stacking energy: -246.496 Base-Backbone interact. energy: 0.451 local terms energy: -249.754559 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -867.005302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.005302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.724027 (E_RNA) where: Base-Base interactions energy: -606.832 where: short stacking energy: -246.397 Base-Backbone interact. energy: -1.530 local terms energy: -259.362261 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -72.858 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -819.638354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.638354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.507153 (E_RNA) where: Base-Base interactions energy: -568.706 where: short stacking energy: -246.448 Base-Backbone interact. energy: -2.151 local terms energy: -254.650048 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -71.167 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. 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: -796.995233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.995233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.448592 (E_RNA) where: Base-Base interactions energy: -560.036 where: short stacking energy: -219.768 Base-Backbone interact. energy: -0.677 local terms energy: -236.735625 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -58.432 Dist. restrs. and SS energy: 0.453 (S_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: 206 Temperature: 1.100000 Total energy: -775.368671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.368671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.966576 (E_RNA) where: Base-Base interactions energy: -537.288 where: short stacking energy: -228.495 Base-Backbone interact. energy: 1.425 local terms energy: -240.102681 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -65.516 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -747.261188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.261188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.491954 (E_RNA) where: Base-Base interactions energy: -521.294 where: short stacking energy: -229.575 Base-Backbone interact. energy: -0.400 local terms energy: -225.797852 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -64.532 Dist. restrs. and SS energy: 0.231 (S_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: 206 Temperature: 1.200000 Total energy: -724.108927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.108927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.413125 (E_RNA) where: Base-Base interactions energy: -501.030 where: short stacking energy: -209.567 Base-Backbone interact. energy: -0.836 local terms energy: -222.547670 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -681.449842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.449842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.055217 (E_RNA) where: Base-Base interactions energy: -478.349 where: short stacking energy: -194.608 Base-Backbone interact. energy: -1.194 local terms energy: -202.512658 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -640.585384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.585384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.792602 (E_RNA) where: Base-Base interactions energy: -447.941 where: short stacking energy: -186.105 Base-Backbone interact. energy: 2.585 local terms energy: -197.436905 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: 2.207 (S_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: 206 Temperature: 1.350000 Total energy: -629.630083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.630083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.786133 (E_RNA) where: Base-Base interactions energy: -441.036 where: short stacking energy: -175.059 Base-Backbone interact. energy: 0.920 local terms energy: -190.670541 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -878.880130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.880130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.099796 (E_RNA) where: Base-Base interactions energy: -630.252 where: short stacking energy: -251.281 Base-Backbone interact. energy: -2.781 local terms energy: -246.066361 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -64.415 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -851.249969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.249969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.884694 (E_RNA) where: Base-Base interactions energy: -600.994 where: short stacking energy: -246.658 Base-Backbone interact. energy: 0.263 local terms energy: -251.153828 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -67.579 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -819.204131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.204131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.595725 (E_RNA) where: Base-Base interactions energy: -581.825 where: short stacking energy: -244.519 Base-Backbone interact. energy: -1.898 local terms energy: -244.873055 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -73.827 Dist. restrs. and SS energy: 9.392 (S_DIST_RNA) chem. 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: -801.705358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.705358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.031379 (E_RNA) where: Base-Base interactions energy: -579.397 where: short stacking energy: -226.345 Base-Backbone interact. energy: 2.347 local terms energy: -224.982084 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: 0.326 (S_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: 207 Temperature: 1.100000 Total energy: -759.321411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.321411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.784290 (E_RNA) where: Base-Base interactions energy: -516.853 where: short stacking energy: -199.432 Base-Backbone interact. energy: -1.900 local terms energy: -241.031519 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -745.222206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.222206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.283577 (E_RNA) where: Base-Base interactions energy: -511.277 where: short stacking energy: -225.103 Base-Backbone interact. energy: -0.784 local terms energy: -233.223260 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 0.061 (S_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: 207 Temperature: 1.200000 Total energy: -721.057639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.057639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.684035 (E_RNA) where: Base-Base interactions energy: -487.082 where: short stacking energy: -197.357 Base-Backbone interact. energy: 1.660 local terms energy: -236.261893 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -682.808556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.808556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.907999 (E_RNA) where: Base-Base interactions energy: -471.604 where: short stacking energy: -195.351 Base-Backbone interact. energy: 5.205 local terms energy: -217.509511 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -55.883 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -644.414380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.414380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.558680 (E_RNA) where: Base-Base interactions energy: -444.640 where: short stacking energy: -179.683 Base-Backbone interact. energy: 0.608 local terms energy: -201.526739 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 1.144 (S_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: 207 Temperature: 1.350000 Total energy: -629.308373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.308373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.002430 (E_RNA) where: Base-Base interactions energy: -451.284 where: short stacking energy: -184.793 Base-Backbone interact. energy: -0.381 local terms energy: -178.337576 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.694 (S_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: 208 Temperature: 0.900000 Total energy: -871.287024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.287024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.002233 (E_RNA) where: Base-Base interactions energy: -628.121 where: short stacking energy: -247.823 Base-Backbone interact. energy: 0.882 local terms energy: -245.762989 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -66.630 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. 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: -835.026103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.026103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.870049 (E_RNA) where: Base-Base interactions energy: -582.808 where: short stacking energy: -244.287 Base-Backbone interact. energy: -0.628 local terms energy: -252.434148 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -71.255 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -840.426557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.426557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.400887 (E_RNA) where: Base-Base interactions energy: -587.143 where: short stacking energy: -250.772 Base-Backbone interact. energy: -0.787 local terms energy: -257.470550 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -783.558931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.558931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.957387 (E_RNA) where: Base-Base interactions energy: -554.406 where: short stacking energy: -226.337 Base-Backbone interact. energy: -1.587 local terms energy: -227.963691 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -59.095 Dist. restrs. and SS energy: 0.398 (S_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: 208 Temperature: 1.100000 Total energy: -799.775570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.775570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.557366 (E_RNA) where: Base-Base interactions energy: -545.779 where: short stacking energy: -235.141 Base-Backbone interact. energy: -0.635 local terms energy: -254.143268 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -70.515 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -738.821243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.821243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.540445 (E_RNA) where: Base-Base interactions energy: -507.398 where: short stacking energy: -221.135 Base-Backbone interact. energy: -1.183 local terms energy: -230.959744 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -62.932 Dist. restrs. and SS energy: 0.719 (S_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: 208 Temperature: 1.200000 Total energy: -748.971874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.971874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.371037 (E_RNA) where: Base-Base interactions energy: -540.286 where: short stacking energy: -219.454 Base-Backbone interact. energy: -0.532 local terms energy: -208.552633 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -57.160 Dist. restrs. and SS energy: 0.399 (S_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: 208 Temperature: 1.250000 Total energy: -704.263756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.263756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.047965 (E_RNA) where: Base-Base interactions energy: -491.692 where: short stacking energy: -194.071 Base-Backbone interact. energy: -0.696 local terms energy: -212.659904 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.784 (S_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: 208 Temperature: 1.300000 Total energy: -651.946089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.946089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.123080 (E_RNA) where: Base-Base interactions energy: -460.800 where: short stacking energy: -187.966 Base-Backbone interact. energy: -1.524 local terms energy: -190.799151 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -620.085574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.085574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.489864 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -177.648 Base-Backbone interact. energy: 3.176 local terms energy: -183.743770 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 0.404 (S_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: 209 Temperature: 0.900000 Total energy: -880.780148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.780148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.374764 (E_RNA) where: Base-Base interactions energy: -631.803 where: short stacking energy: -252.015 Base-Backbone interact. energy: -2.172 local terms energy: -247.399932 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -839.425468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.425468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.587223 (E_RNA) where: Base-Base interactions energy: -590.894 where: short stacking energy: -225.990 Base-Backbone interact. energy: -1.667 local terms energy: -255.025721 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. 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: -826.113406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.113406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.086394 (E_RNA) where: Base-Base interactions energy: -567.572 where: short stacking energy: -243.969 Base-Backbone interact. energy: -0.057 local terms energy: -259.457676 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -783.160038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.160038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.440380 (E_RNA) where: Base-Base interactions energy: -557.717 where: short stacking energy: -230.411 Base-Backbone interact. energy: 1.600 local terms energy: -227.322828 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 0.280 (S_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: 209 Temperature: 1.100000 Total energy: -799.213339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.213339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.560832 (E_RNA) where: Base-Base interactions energy: -565.286 where: short stacking energy: -220.836 Base-Backbone interact. energy: 0.157 local terms energy: -234.431222 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -65.542 Dist. restrs. and SS energy: 0.347 (S_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: 209 Temperature: 1.150000 Total energy: -720.146358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.146358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.223025 (E_RNA) where: Base-Base interactions energy: -493.229 where: short stacking energy: -200.644 Base-Backbone interact. energy: -2.249 local terms energy: -225.744992 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -718.593489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.593489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.699185 (E_RNA) where: Base-Base interactions energy: -474.416 where: short stacking energy: -191.419 Base-Backbone interact. energy: -0.511 local terms energy: -244.772817 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -57.591 Dist. restrs. and SS energy: 1.106 (S_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: 209 Temperature: 1.250000 Total energy: -689.566399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.566399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.267546 (E_RNA) where: Base-Base interactions energy: -490.487 where: short stacking energy: -196.596 Base-Backbone interact. energy: 2.977 local terms energy: -202.758193 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -667.107209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.107209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.730439 (E_RNA) where: Base-Base interactions energy: -482.631 where: short stacking energy: -202.157 Base-Backbone interact. energy: -2.095 local terms energy: -187.005371 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -640.275823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.275823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.432434 (E_RNA) where: Base-Base interactions energy: -455.344 where: short stacking energy: -182.051 Base-Backbone interact. energy: -1.176 local terms energy: -183.912020 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.157 (S_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: 210 Temperature: 0.900000 Total energy: -881.980482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.980482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.722615 (E_RNA) where: Base-Base interactions energy: -619.765 where: short stacking energy: -245.816 Base-Backbone interact. energy: -1.599 local terms energy: -261.359058 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -71.995 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -844.640434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.640434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.209311 (E_RNA) where: Base-Base interactions energy: -596.139 where: short stacking energy: -243.166 Base-Backbone interact. energy: 1.945 local terms energy: -256.015307 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -73.436 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. 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: -843.267609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.267609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.875048 (E_RNA) where: Base-Base interactions energy: -600.164 where: short stacking energy: -246.848 Base-Backbone interact. energy: -1.212 local terms energy: -242.499155 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -802.600925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.600925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.823681 (E_RNA) where: Base-Base interactions energy: -570.882 where: short stacking energy: -218.852 Base-Backbone interact. energy: -0.372 local terms energy: -231.569542 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -59.823 Dist. restrs. and SS energy: 0.223 (S_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: 210 Temperature: 1.100000 Total energy: -787.730785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.730785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.686853 (E_RNA) where: Base-Base interactions energy: -555.882 where: short stacking energy: -235.490 Base-Backbone interact. energy: -0.521 local terms energy: -232.283830 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -68.256 Dist. restrs. and SS energy: 0.956 (S_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: 210 Temperature: 1.150000 Total energy: -762.019958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.019958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.310753 (E_RNA) where: Base-Base interactions energy: -541.303 where: short stacking energy: -234.924 Base-Backbone interact. energy: -1.896 local terms energy: -219.111584 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -726.447595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.447595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.416093 (E_RNA) where: Base-Base interactions energy: -498.755 where: short stacking energy: -204.343 Base-Backbone interact. energy: 1.718 local terms energy: -230.379431 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -63.375 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -684.585149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.585149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.323809 (E_RNA) where: Base-Base interactions energy: -467.258 where: short stacking energy: -200.864 Base-Backbone interact. energy: -0.815 local terms energy: -217.251054 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -636.725437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.725437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.036219 (E_RNA) where: Base-Base interactions energy: -447.685 where: short stacking energy: -181.095 Base-Backbone interact. energy: 2.827 local terms energy: -194.178264 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -616.485132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.485132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.832738 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -186.844 Base-Backbone interact. energy: -1.486 local terms energy: -175.965034 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.348 (S_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: 211 Temperature: 0.900000 Total energy: -890.533829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.533829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.846882 (E_RNA) where: Base-Base interactions energy: -633.961 where: short stacking energy: -253.381 Base-Backbone interact. energy: -1.090 local terms energy: -255.795592 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. 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: -858.064670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.064670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.404219 (E_RNA) where: Base-Base interactions energy: -596.080 where: short stacking energy: -252.415 Base-Backbone interact. energy: -2.391 local terms energy: -259.932991 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -60.471 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -835.314165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.314165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.809816 (E_RNA) where: Base-Base interactions energy: -578.359 where: short stacking energy: -243.268 Base-Backbone interact. energy: 0.554 local terms energy: -264.005059 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -69.204 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -817.339306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.339306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.669698 (E_RNA) where: Base-Base interactions energy: -570.456 where: short stacking energy: -229.546 Base-Backbone interact. energy: -2.439 local terms energy: -244.775138 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -781.552927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.552927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.066689 (E_RNA) where: Base-Base interactions energy: -545.945 where: short stacking energy: -223.812 Base-Backbone interact. energy: 0.438 local terms energy: -236.559858 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -61.757 Dist. restrs. and SS energy: 0.514 (S_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: 211 Temperature: 1.150000 Total energy: -729.141371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.141371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.679026 (E_RNA) where: Base-Base interactions energy: -503.160 where: short stacking energy: -227.455 Base-Backbone interact. energy: -0.287 local terms energy: -226.231874 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -709.148194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.148194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.955743 (E_RNA) where: Base-Base interactions energy: -493.904 where: short stacking energy: -199.753 Base-Backbone interact. energy: 0.024 local terms energy: -216.075853 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -55.611 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -663.903554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.903554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.527056 (E_RNA) where: Base-Base interactions energy: -445.933 where: short stacking energy: -176.348 Base-Backbone interact. energy: -0.855 local terms energy: -217.739652 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -54.860 Dist. restrs. and SS energy: 0.624 (S_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: 211 Temperature: 1.300000 Total energy: -631.728058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.728058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.115072 (E_RNA) where: Base-Base interactions energy: -441.933 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.448 local terms energy: -189.734312 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -625.098127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.098127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.930308 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -179.984 Base-Backbone interact. energy: 3.551 local terms energy: -186.387472 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.832 (S_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: 212 Temperature: 0.900000 Total energy: -872.831095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.831095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.156605 (E_RNA) where: Base-Base interactions energy: -621.476 where: short stacking energy: -259.836 Base-Backbone interact. energy: 1.349 local terms energy: -254.029691 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -68.919 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -835.131475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.131475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.478922 (E_RNA) where: Base-Base interactions energy: -588.217 where: short stacking energy: -229.698 Base-Backbone interact. energy: -1.313 local terms energy: -245.948482 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -65.240 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -828.833143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.833143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.701185 (E_RNA) where: Base-Base interactions energy: -584.833 where: short stacking energy: -242.397 Base-Backbone interact. energy: 5.108 local terms energy: -256.975656 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -68.107 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. 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: -820.827909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.827909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.535424 (E_RNA) where: Base-Base interactions energy: -566.380 where: short stacking energy: -229.912 Base-Backbone interact. energy: -1.790 local terms energy: -253.365958 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: 0.708 (S_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: 212 Temperature: 1.100000 Total energy: -785.925830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.925830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.663460 (E_RNA) where: Base-Base interactions energy: -549.141 where: short stacking energy: -235.840 Base-Backbone interact. energy: 2.091 local terms energy: -239.613074 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -63.817 Dist. restrs. and SS energy: 0.738 (S_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: 212 Temperature: 1.150000 Total energy: -732.410272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.410272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.188900 (E_RNA) where: Base-Base interactions energy: -508.814 where: short stacking energy: -202.526 Base-Backbone interact. energy: -1.125 local terms energy: -223.249026 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -712.079092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.079092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.505942 (E_RNA) where: Base-Base interactions energy: -497.189 where: short stacking energy: -208.005 Base-Backbone interact. energy: -0.114 local terms energy: -215.203645 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -682.794373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.794373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.331042 (E_RNA) where: Base-Base interactions energy: -479.830 where: short stacking energy: -203.251 Base-Backbone interact. energy: 2.804 local terms energy: -206.305008 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -646.306159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.306159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.460543 (E_RNA) where: Base-Base interactions energy: -446.942 where: short stacking energy: -191.374 Base-Backbone interact. energy: -0.333 local terms energy: -200.185815 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 1.154 (S_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: 212 Temperature: 1.350000 Total energy: -625.736743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.736743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.300470 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -174.161 Base-Backbone interact. energy: -0.433 local terms energy: -198.973482 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.564 (S_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: 213 Temperature: 0.900000 Total energy: -877.249269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.249269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.756598 (E_RNA) where: Base-Base interactions energy: -618.871 where: short stacking energy: -242.576 Base-Backbone interact. energy: -0.994 local terms energy: -257.891634 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -60.794 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -66.205 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -830.283869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.283869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.101334 (E_RNA) where: Base-Base interactions energy: -569.499 where: short stacking energy: -241.965 Base-Backbone interact. energy: -1.083 local terms energy: -264.519135 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -72.668 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -843.316805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.316805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.892498 (E_RNA) where: Base-Base interactions energy: -598.355 where: short stacking energy: -231.590 Base-Backbone interact. energy: -1.065 local terms energy: -244.472081 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -64.155 Dist. restrs. and SS energy: 0.576 (S_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: 213 Temperature: 1.050000 Total energy: -794.721523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.721523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.382237 (E_RNA) where: Base-Base interactions energy: -555.696 where: short stacking energy: -241.607 Base-Backbone interact. energy: -2.297 local terms energy: -237.389621 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. 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: -801.564097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.564097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.032202 (E_RNA) where: Base-Base interactions energy: -566.693 where: short stacking energy: -228.870 Base-Backbone interact. energy: -2.908 local terms energy: -232.431003 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -62.914 Dist. restrs. and SS energy: 0.468 (S_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: 213 Temperature: 1.150000 Total energy: -742.933547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.933547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.189159 (E_RNA) where: Base-Base interactions energy: -517.245 where: short stacking energy: -216.380 Base-Backbone interact. energy: -0.409 local terms energy: -225.535996 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -61.688 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -687.578148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.578148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.072248 (E_RNA) where: Base-Base interactions energy: -474.174 where: short stacking energy: -188.858 Base-Backbone interact. energy: -0.721 local terms energy: -213.176975 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -672.827253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.827253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.589377 (E_RNA) where: Base-Base interactions energy: -460.576 where: short stacking energy: -189.046 Base-Backbone interact. energy: -0.861 local terms energy: -212.152060 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -655.900584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.900584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.292683 (E_RNA) where: Base-Base interactions energy: -449.796 where: short stacking energy: -179.174 Base-Backbone interact. energy: -1.641 local terms energy: -204.855488 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.392 (S_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: 213 Temperature: 1.350000 Total energy: -652.275284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.275284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.164182 (E_RNA) where: Base-Base interactions energy: -454.548 where: short stacking energy: -202.549 Base-Backbone interact. energy: -1.000 local terms energy: -197.616814 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -848.703474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.703474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.946683 (E_RNA) where: Base-Base interactions energy: -591.382 where: short stacking energy: -239.666 Base-Backbone interact. energy: -1.487 local terms energy: -261.077628 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -81.919 Dist. restrs. and SS energy: 5.243 (S_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: 214 Temperature: 0.950000 Total energy: -844.010967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.010967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.305960 (E_RNA) where: Base-Base interactions energy: -601.340 where: short stacking energy: -232.897 Base-Backbone interact. energy: -1.650 local terms energy: -241.315969 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -64.501 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -845.040093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.040093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.845503 (E_RNA) where: Base-Base interactions energy: -601.599 where: short stacking energy: -252.158 Base-Backbone interact. energy: 1.553 local terms energy: -245.800015 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: 0.805 (S_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: 214 Temperature: 1.050000 Total energy: -769.409845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.409845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.937796 (E_RNA) where: Base-Base interactions energy: -535.232 where: short stacking energy: -225.283 Base-Backbone interact. energy: -1.256 local terms energy: -233.449615 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. 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: -758.904506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.904506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.179629 (E_RNA) where: Base-Base interactions energy: -557.575 where: short stacking energy: -227.158 Base-Backbone interact. energy: -0.858 local terms energy: -200.746804 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: 0.275 (S_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: 214 Temperature: 1.150000 Total energy: -719.843120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.843120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.025286 (E_RNA) where: Base-Base interactions energy: -505.997 where: short stacking energy: -206.767 Base-Backbone interact. energy: -1.457 local terms energy: -212.570719 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -63.277 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -719.774037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.774037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.339489 (E_RNA) where: Base-Base interactions energy: -497.879 where: short stacking energy: -201.989 Base-Backbone interact. energy: 0.570 local terms energy: -223.029968 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -705.382482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.382482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.641606 (E_RNA) where: Base-Base interactions energy: -494.195 where: short stacking energy: -199.185 Base-Backbone interact. energy: -1.410 local terms energy: -211.036398 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -647.571933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.571933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.658918 (E_RNA) where: Base-Base interactions energy: -464.812 where: short stacking energy: -177.396 Base-Backbone interact. energy: -0.488 local terms energy: -183.358703 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 1.087 (S_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: 214 Temperature: 1.350000 Total energy: -626.269980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.269980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.334830 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -181.389 Base-Backbone interact. energy: -0.758 local terms energy: -196.657166 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -857.974032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.974032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.265038 (E_RNA) where: Base-Base interactions energy: -598.122 where: short stacking energy: -258.917 Base-Backbone interact. energy: 0.405 local terms energy: -265.547897 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -75.095 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -874.604491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.604491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.341017 (E_RNA) where: Base-Base interactions energy: -614.674 where: short stacking energy: -248.325 Base-Backbone interact. energy: -1.141 local terms energy: -259.525832 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -68.329 Dist. restrs. and SS energy: 0.737 (S_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: 215 Temperature: 1.000000 Total energy: -829.794290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.794290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.027217 (E_RNA) where: Base-Base interactions energy: -588.987 where: short stacking energy: -220.852 Base-Backbone interact. energy: -1.221 local terms energy: -239.819265 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 0.233 (S_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: 215 Temperature: 1.050000 Total energy: -771.646930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.646930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.298572 (E_RNA) where: Base-Base interactions energy: -546.064 where: short stacking energy: -223.039 Base-Backbone interact. energy: -2.038 local terms energy: -224.197161 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. 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: -758.659160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.659160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.895545 (E_RNA) where: Base-Base interactions energy: -536.232 where: short stacking energy: -217.269 Base-Backbone interact. energy: -1.064 local terms energy: -221.599928 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -61.507 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -721.739273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.739273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.116494 (E_RNA) where: Base-Base interactions energy: -505.164 where: short stacking energy: -203.936 Base-Backbone interact. energy: -0.602 local terms energy: -216.350415 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.377 (S_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: 215 Temperature: 1.200000 Total energy: -696.489482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.489482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.549180 (E_RNA) where: Base-Base interactions energy: -489.814 where: short stacking energy: -197.396 Base-Backbone interact. energy: -1.931 local terms energy: -205.804071 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: 1.060 (S_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: 215 Temperature: 1.250000 Total energy: -669.739354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.739354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.067908 (E_RNA) where: Base-Base interactions energy: -459.866 where: short stacking energy: -188.191 Base-Backbone interact. energy: -0.825 local terms energy: -210.377370 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -631.215421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.215421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.037818 (E_RNA) where: Base-Base interactions energy: -457.734 where: short stacking energy: -177.385 Base-Backbone interact. energy: -2.201 local terms energy: -172.103338 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.822 (S_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: 215 Temperature: 1.350000 Total energy: -618.856992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.856992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.397477 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -187.836 Base-Backbone interact. energy: -1.035 local terms energy: -180.571050 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -879.990084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.990084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.124962 (E_RNA) where: Base-Base interactions energy: -625.801 where: short stacking energy: -251.337 Base-Backbone interact. energy: -2.358 local terms energy: -251.966505 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -64.219 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -835.280311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.280311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.603044 (E_RNA) where: Base-Base interactions energy: -582.762 where: short stacking energy: -240.138 Base-Backbone interact. energy: -0.842 local terms energy: -256.999301 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -71.594 Dist. restrs. and SS energy: 5.323 (S_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: 216 Temperature: 1.000000 Total energy: -825.551158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.551158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.802008 (E_RNA) where: Base-Base interactions energy: -573.004 where: short stacking energy: -227.800 Base-Backbone interact. energy: -2.131 local terms energy: -250.667170 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -66.095 Dist. restrs. and SS energy: 0.251 (S_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: 216 Temperature: 1.050000 Total energy: -771.964713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.964713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.702862 (E_RNA) where: Base-Base interactions energy: -533.760 where: short stacking energy: -219.803 Base-Backbone interact. energy: -1.149 local terms energy: -237.794050 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -62.161 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. 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: -774.722899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.722899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.048114 (E_RNA) where: Base-Base interactions energy: -546.854 where: short stacking energy: -213.218 Base-Backbone interact. energy: 1.350 local terms energy: -229.544837 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -714.627177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.627177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.438225 (E_RNA) where: Base-Base interactions energy: -499.803 where: short stacking energy: -210.193 Base-Backbone interact. energy: -1.700 local terms energy: -213.935573 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: 0.811 (S_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: 216 Temperature: 1.200000 Total energy: -706.493853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.493853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.558401 (E_RNA) where: Base-Base interactions energy: -493.908 where: short stacking energy: -198.307 Base-Backbone interact. energy: -0.818 local terms energy: -212.832551 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -54.548 Dist. restrs. and SS energy: 1.065 (S_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: 216 Temperature: 1.250000 Total energy: -649.744156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.744156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.119742 (E_RNA) where: Base-Base interactions energy: -450.568 where: short stacking energy: -191.141 Base-Backbone interact. energy: -1.914 local terms energy: -199.637642 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 2.376 (S_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: 216 Temperature: 1.300000 Total energy: -660.105829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.105829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.702520 (E_RNA) where: Base-Base interactions energy: -447.875 where: short stacking energy: -189.862 Base-Backbone interact. energy: -0.964 local terms energy: -211.863764 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -631.296052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.296052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.463202 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.985 local terms energy: -197.110056 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -882.057799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.057799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.593925 (E_RNA) where: Base-Base interactions energy: -622.901 where: short stacking energy: -255.497 Base-Backbone interact. energy: -3.274 local terms energy: -256.419115 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -827.107471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.107471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.813368 (E_RNA) where: Base-Base interactions energy: -568.673 where: short stacking energy: -247.140 Base-Backbone interact. energy: -0.928 local terms energy: -263.212577 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -74.244 Dist. restrs. and SS energy: 5.706 (S_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: 217 Temperature: 1.000000 Total energy: -830.342245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.342245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.976903 (E_RNA) where: Base-Base interactions energy: -586.892 where: short stacking energy: -235.802 Base-Backbone interact. energy: -0.416 local terms energy: -243.668853 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -58.824 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. 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: -784.300294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.300294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.431444 (E_RNA) where: Base-Base interactions energy: -550.530 where: short stacking energy: -222.316 Base-Backbone interact. energy: 0.995 local terms energy: -234.896679 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -762.186188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.186188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.238951 (E_RNA) where: Base-Base interactions energy: -541.943 where: short stacking energy: -198.578 Base-Backbone interact. energy: -0.527 local terms energy: -220.768954 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -732.530985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.530985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.971771 (E_RNA) where: Base-Base interactions energy: -509.240 where: short stacking energy: -202.443 Base-Backbone interact. energy: -0.335 local terms energy: -223.397588 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.441 (S_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: 217 Temperature: 1.200000 Total energy: -674.439318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.439318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.532774 (E_RNA) where: Base-Base interactions energy: -466.700 where: short stacking energy: -202.172 Base-Backbone interact. energy: 3.609 local terms energy: -212.442034 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 1.093 (S_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: 217 Temperature: 1.250000 Total energy: -682.593821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.593821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.997091 (E_RNA) where: Base-Base interactions energy: -477.376 where: short stacking energy: -198.898 Base-Backbone interact. energy: -0.107 local terms energy: -206.514689 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -626.172099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.172099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.842579 (E_RNA) where: Base-Base interactions energy: -456.748 where: short stacking energy: -184.774 Base-Backbone interact. energy: 2.360 local terms energy: -172.453945 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -651.812797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.812797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.239511 (E_RNA) where: Base-Base interactions energy: -468.943 where: short stacking energy: -186.865 Base-Backbone interact. energy: 1.175 local terms energy: -185.470886 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. 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: -864.258460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.258460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.947844 (E_RNA) where: Base-Base interactions energy: -601.766 where: short stacking energy: -257.767 Base-Backbone interact. energy: 0.416 local terms energy: -263.597999 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -65.104 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -819.060177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.060177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.810593 (E_RNA) where: Base-Base interactions energy: -588.063 where: short stacking energy: -241.384 Base-Backbone interact. energy: -0.959 local terms energy: -234.789384 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: 4.750 (S_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: 218 Temperature: 1.000000 Total energy: -830.692240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.692240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.886965 (E_RNA) where: Base-Base interactions energy: -592.161 where: short stacking energy: -230.751 Base-Backbone interact. energy: 0.523 local terms energy: -239.248467 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -60.868 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -787.530839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.530839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.929646 (E_RNA) where: Base-Base interactions energy: -569.419 where: short stacking energy: -228.559 Base-Backbone interact. energy: -3.480 local terms energy: -215.030311 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -796.756783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.756783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.427381 (E_RNA) where: Base-Base interactions energy: -552.412 where: short stacking energy: -222.937 Base-Backbone interact. energy: 0.410 local terms energy: -245.425882 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -733.646872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.646872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.929734 (E_RNA) where: Base-Base interactions energy: -516.753 where: short stacking energy: -202.404 Base-Backbone interact. energy: -1.904 local terms energy: -215.273436 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.283 (S_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: 218 Temperature: 1.200000 Total energy: -724.335072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.335072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.789560 (E_RNA) where: Base-Base interactions energy: -495.498 where: short stacking energy: -204.489 Base-Backbone interact. energy: -0.325 local terms energy: -228.967140 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: 0.454 (S_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: 218 Temperature: 1.250000 Total energy: -673.527875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.527875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.109221 (E_RNA) where: Base-Base interactions energy: -475.264 where: short stacking energy: -204.990 Base-Backbone interact. energy: -1.118 local terms energy: -197.727340 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -639.911759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.911759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.848913 (E_RNA) where: Base-Base interactions energy: -451.600 where: short stacking energy: -193.485 Base-Backbone interact. energy: -0.889 local terms energy: -188.360852 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -632.857050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.857050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.761365 (E_RNA) where: Base-Base interactions energy: -452.884 where: short stacking energy: -173.669 Base-Backbone interact. energy: -1.980 local terms energy: -178.897554 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. 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: -857.233983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.233983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.347842 (E_RNA) where: Base-Base interactions energy: -593.247 where: short stacking energy: -238.075 Base-Backbone interact. energy: -1.043 local terms energy: -263.057613 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: 0.114 (S_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: 219 Temperature: 0.950000 Total energy: -865.894760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.894760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.146759 (E_RNA) where: Base-Base interactions energy: -618.103 where: short stacking energy: -254.486 Base-Backbone interact. energy: -0.079 local terms energy: -247.964603 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -800.779392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.779392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.610842 (E_RNA) where: Base-Base interactions energy: -563.665 where: short stacking energy: -244.271 Base-Backbone interact. energy: -1.662 local terms energy: -241.283729 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -72.028 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -760.279185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.279185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.567846 (E_RNA) where: Base-Base interactions energy: -534.814 where: short stacking energy: -215.636 Base-Backbone interact. energy: -0.371 local terms energy: -225.382949 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 0.289 (S_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: 219 Temperature: 1.100000 Total energy: -777.365307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.365307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.555960 (E_RNA) where: Base-Base interactions energy: -532.398 where: short stacking energy: -220.631 Base-Backbone interact. energy: -2.257 local terms energy: -242.901292 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -752.222939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.222939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.730911 (E_RNA) where: Base-Base interactions energy: -531.315 where: short stacking energy: -212.228 Base-Backbone interact. energy: -0.499 local terms energy: -220.917442 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -60.873 Dist. restrs. and SS energy: 0.508 (S_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: 219 Temperature: 1.200000 Total energy: -690.822795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.822795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.505666 (E_RNA) where: Base-Base interactions energy: -492.032 where: short stacking energy: -195.161 Base-Backbone interact. energy: -0.911 local terms energy: -198.563065 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: 0.683 (S_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: 219 Temperature: 1.250000 Total energy: -645.457370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.457370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.918218 (E_RNA) where: Base-Base interactions energy: -453.317 where: short stacking energy: -180.559 Base-Backbone interact. energy: -0.813 local terms energy: -191.788374 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -643.901399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.901399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.770616 (E_RNA) where: Base-Base interactions energy: -446.854 where: short stacking energy: -183.421 Base-Backbone interact. energy: -0.701 local terms energy: -197.215936 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -622.527902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.527902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.902373 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -165.759 Base-Backbone interact. energy: -1.323 local terms energy: -186.871025 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.374 (S_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: 220 Temperature: 0.900000 Total energy: -869.462252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.462252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.640294 (E_RNA) where: Base-Base interactions energy: -615.614 where: short stacking energy: -249.936 Base-Backbone interact. energy: -1.566 local terms energy: -252.460625 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -852.626638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.626638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.609123 (E_RNA) where: Base-Base interactions energy: -613.599 where: short stacking energy: -248.559 Base-Backbone interact. energy: 4.009 local terms energy: -244.018642 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -63.034 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -817.516684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.516684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.393224 (E_RNA) where: Base-Base interactions energy: -588.241 where: short stacking energy: -229.301 Base-Backbone interact. energy: 3.847 local terms energy: -238.999644 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. 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: -788.890441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.890441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.383759 (E_RNA) where: Base-Base interactions energy: -543.665 where: short stacking energy: -234.967 Base-Backbone interact. energy: -1.186 local terms energy: -244.532564 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -770.176363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.176363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.540647 (E_RNA) where: Base-Base interactions energy: -534.709 where: short stacking energy: -217.901 Base-Backbone interact. energy: 0.468 local terms energy: -236.299922 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 0.364 (S_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: 220 Temperature: 1.150000 Total energy: -753.688415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.688415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.450198 (E_RNA) where: Base-Base interactions energy: -521.399 where: short stacking energy: -218.174 Base-Backbone interact. energy: -1.931 local terms energy: -231.121037 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: 0.762 (S_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: 220 Temperature: 1.200000 Total energy: -714.893748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.893748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.683658 (E_RNA) where: Base-Base interactions energy: -499.105 where: short stacking energy: -192.057 Base-Backbone interact. energy: -1.141 local terms energy: -215.438028 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.790 (S_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: 220 Temperature: 1.250000 Total energy: -655.769680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.769680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.783971 (E_RNA) where: Base-Base interactions energy: -455.875 where: short stacking energy: -172.956 Base-Backbone interact. energy: -1.210 local terms energy: -199.699541 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -606.353323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.311789 (E_RNA) where: Base-Base interactions energy: -414.778 where: short stacking energy: -171.525 Base-Backbone interact. energy: 1.710 local terms energy: -194.243873 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -618.041760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.041760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.111831 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.373 local terms energy: -192.172892 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 1.070 (S_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: 221 Temperature: 0.900000 Total energy: -870.004040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.004040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.315437 (E_RNA) where: Base-Base interactions energy: -614.353 where: short stacking energy: -245.142 Base-Backbone interact. energy: -0.954 local terms energy: -255.007529 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -852.914114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.914114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.474723 (E_RNA) where: Base-Base interactions energy: -594.715 where: short stacking energy: -251.805 Base-Backbone interact. energy: -1.024 local terms energy: -257.735366 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -70.607 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -836.295453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.295453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.780955 (E_RNA) where: Base-Base interactions energy: -582.211 where: short stacking energy: -241.868 Base-Backbone interact. energy: -1.593 local terms energy: -258.977068 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -73.145 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. 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: -787.186947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.186947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.590669 (E_RNA) where: Base-Base interactions energy: -557.023 where: short stacking energy: -239.043 Base-Backbone interact. energy: -1.271 local terms energy: -229.296533 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -769.937039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.937039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.106834 (E_RNA) where: Base-Base interactions energy: -532.002 where: short stacking energy: -231.093 Base-Backbone interact. energy: -0.856 local terms energy: -237.248893 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -59.892 Dist. restrs. and SS energy: 0.170 (S_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: 221 Temperature: 1.150000 Total energy: -769.766486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.766486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.227913 (E_RNA) where: Base-Base interactions energy: -544.325 where: short stacking energy: -224.267 Base-Backbone interact. energy: -1.189 local terms energy: -224.713518 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -60.239 Dist. restrs. and SS energy: 0.461 (S_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: 221 Temperature: 1.200000 Total energy: -721.769141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.769141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.056883 (E_RNA) where: Base-Base interactions energy: -511.840 where: short stacking energy: -222.451 Base-Backbone interact. energy: -0.300 local terms energy: -209.917148 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -61.458 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -662.355323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.355323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.851897 (E_RNA) where: Base-Base interactions energy: -461.065 where: short stacking energy: -182.499 Base-Backbone interact. energy: -0.746 local terms energy: -202.040825 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 1.497 (S_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: 221 Temperature: 1.300000 Total energy: -662.886350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.886350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.843538 (E_RNA) where: Base-Base interactions energy: -485.180 where: short stacking energy: -187.095 Base-Backbone interact. energy: 0.428 local terms energy: -179.090897 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -610.021822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.021822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.156919 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -175.728 Base-Backbone interact. energy: -0.386 local terms energy: -176.883318 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.135 (S_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: 222 Temperature: 0.900000 Total energy: -869.438247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.438247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.789573 (E_RNA) where: Base-Base interactions energy: -615.608 where: short stacking energy: -245.853 Base-Backbone interact. energy: -1.908 local terms energy: -252.273734 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -65.472 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. 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: -857.596331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.596331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.130166 (E_RNA) where: Base-Base interactions energy: -602.848 where: short stacking energy: -243.760 Base-Backbone interact. energy: -4.244 local terms energy: -251.038081 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -822.593259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.593259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.521470 (E_RNA) where: Base-Base interactions energy: -579.815 where: short stacking energy: -246.531 Base-Backbone interact. energy: -1.032 local terms energy: -248.674707 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -69.139 Dist. restrs. and SS energy: 6.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -769.049330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.049330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.504976 (E_RNA) where: Base-Base interactions energy: -542.715 where: short stacking energy: -214.011 Base-Backbone interact. energy: -0.418 local terms energy: -226.372865 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -768.328908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.328908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.734811 (E_RNA) where: Base-Base interactions energy: -548.346 where: short stacking energy: -220.849 Base-Backbone interact. energy: -0.676 local terms energy: -219.712204 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -64.673 Dist. restrs. and SS energy: 0.406 (S_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: 222 Temperature: 1.150000 Total energy: -738.964973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.964973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.733690 (E_RNA) where: Base-Base interactions energy: -527.184 where: short stacking energy: -208.062 Base-Backbone interact. energy: -0.407 local terms energy: -212.142383 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -672.433389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.433389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.067824 (E_RNA) where: Base-Base interactions energy: -451.868 where: short stacking energy: -196.788 Base-Backbone interact. energy: -1.323 local terms energy: -220.876314 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: 1.634 (S_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: 222 Temperature: 1.250000 Total energy: -666.716422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.716422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.561006 (E_RNA) where: Base-Base interactions energy: -481.385 where: short stacking energy: -204.524 Base-Backbone interact. energy: -0.451 local terms energy: -185.725011 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -650.343221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.343221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.228191 (E_RNA) where: Base-Base interactions energy: -462.167 where: short stacking energy: -185.406 Base-Backbone interact. energy: -0.706 local terms energy: -188.355388 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.885 (S_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: 222 Temperature: 1.350000 Total energy: -627.124881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.124881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.542081 (E_RNA) where: Base-Base interactions energy: -458.411 where: short stacking energy: -175.921 Base-Backbone interact. energy: 0.487 local terms energy: -170.618424 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 1.417 (S_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: 223 Temperature: 0.900000 Total energy: -877.718398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.718398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.517438 (E_RNA) where: Base-Base interactions energy: -632.243 where: short stacking energy: -253.638 Base-Backbone interact. energy: -1.113 local terms energy: -245.161919 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -68.574 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. 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: -868.841361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.841361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.487409 (E_RNA) where: Base-Base interactions energy: -623.903 where: short stacking energy: -242.819 Base-Backbone interact. energy: -3.080 local terms energy: -242.504456 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -814.149020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.149020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.451290 (E_RNA) where: Base-Base interactions energy: -571.772 where: short stacking energy: -237.605 Base-Backbone interact. energy: -1.566 local terms energy: -246.113193 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -789.085019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.085019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.563663 (E_RNA) where: Base-Base interactions energy: -559.457 where: short stacking energy: -230.355 Base-Backbone interact. energy: 3.423 local terms energy: -233.529419 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -64.003 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -755.626301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.626301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.634914 (E_RNA) where: Base-Base interactions energy: -527.688 where: short stacking energy: -222.410 Base-Backbone interact. energy: -0.153 local terms energy: -228.794017 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -62.838 Dist. restrs. and SS energy: 1.009 (S_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: 223 Temperature: 1.150000 Total energy: -739.840159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.840159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.285511 (E_RNA) where: Base-Base interactions energy: -521.900 where: short stacking energy: -213.363 Base-Backbone interact. energy: -0.440 local terms energy: -217.945468 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -700.886637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.886637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.593806 (E_RNA) where: Base-Base interactions energy: -491.479 where: short stacking energy: -211.359 Base-Backbone interact. energy: -0.007 local terms energy: -210.107928 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -58.368 Dist. restrs. and SS energy: 0.707 (S_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: 223 Temperature: 1.250000 Total energy: -676.985773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.985773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.294173 (E_RNA) where: Base-Base interactions energy: -479.505 where: short stacking energy: -194.034 Base-Backbone interact. energy: -1.013 local terms energy: -197.776257 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -53.425 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -647.029520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.029520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.171036 (E_RNA) where: Base-Base interactions energy: -455.474 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.913 local terms energy: -191.783720 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 1.142 (S_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: 223 Temperature: 1.350000 Total energy: -649.036280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.036280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.909335 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -184.256 Base-Backbone interact. energy: 0.037 local terms energy: -205.073159 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -54.308 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -866.951566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.951566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.404606 (E_RNA) where: Base-Base interactions energy: -607.315 where: short stacking energy: -250.068 Base-Backbone interact. energy: 0.067 local terms energy: -260.156482 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: 0.453 (S_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: 224 Temperature: 0.950000 Total energy: -844.552624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.552624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.998230 (E_RNA) where: Base-Base interactions energy: -602.716 where: short stacking energy: -230.365 Base-Backbone interact. energy: -0.891 local terms energy: -241.391016 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -825.581692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.581692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.662667 (E_RNA) where: Base-Base interactions energy: -585.082 where: short stacking energy: -247.495 Base-Backbone interact. energy: -0.967 local terms energy: -245.614400 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -68.570 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -784.543451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.543451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.882610 (E_RNA) where: Base-Base interactions energy: -541.785 where: short stacking energy: -225.146 Base-Backbone interact. energy: -1.719 local terms energy: -241.378542 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -767.522920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.522920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.668633 (E_RNA) where: Base-Base interactions energy: -526.290 where: short stacking energy: -229.587 Base-Backbone interact. energy: -1.325 local terms energy: -240.053278 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: 0.146 (S_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: 224 Temperature: 1.150000 Total energy: -767.721430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.721430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.057121 (E_RNA) where: Base-Base interactions energy: -540.397 where: short stacking energy: -224.452 Base-Backbone interact. energy: -1.174 local terms energy: -226.485269 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -58.917 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -698.107603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.107603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.932233 (E_RNA) where: Base-Base interactions energy: -481.394 where: short stacking energy: -199.332 Base-Backbone interact. energy: -0.857 local terms energy: -216.680912 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 0.825 (S_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: 224 Temperature: 1.250000 Total energy: -664.753851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.753851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.980493 (E_RNA) where: Base-Base interactions energy: -455.196 where: short stacking energy: -180.823 Base-Backbone interact. energy: -0.873 local terms energy: -208.911709 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.227 (S_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: 224 Temperature: 1.300000 Total energy: -661.003028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.003028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.968888 (E_RNA) where: Base-Base interactions energy: -478.775 where: short stacking energy: -173.362 Base-Backbone interact. energy: -1.278 local terms energy: -181.916288 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -610.805426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.805426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.166013 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -165.214 Base-Backbone interact. energy: 0.997 local terms energy: -183.008229 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -867.529767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.529767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.859887 (E_RNA) where: Base-Base interactions energy: -612.298 where: short stacking energy: -258.767 Base-Backbone interact. energy: -1.603 local terms energy: -253.958521 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -68.471 Dist. restrs. and SS energy: 0.330 (S_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: 225 Temperature: 0.950000 Total energy: -850.795403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.795403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.574728 (E_RNA) where: Base-Base interactions energy: -611.069 where: short stacking energy: -253.428 Base-Backbone interact. energy: -0.371 local terms energy: -241.134376 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -75.227 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -823.166355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.166355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.697193 (E_RNA) where: Base-Base interactions energy: -575.248 where: short stacking energy: -231.589 Base-Backbone interact. energy: 2.524 local terms energy: -255.973922 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -67.075 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -774.348163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.348163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.574976 (E_RNA) where: Base-Base interactions energy: -547.707 where: short stacking energy: -227.076 Base-Backbone interact. energy: -1.644 local terms energy: -225.223531 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -769.304778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.304778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.807315 (E_RNA) where: Base-Base interactions energy: -531.970 where: short stacking energy: -228.797 Base-Backbone interact. energy: -0.159 local terms energy: -237.677955 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -64.826 Dist. restrs. and SS energy: 0.503 (S_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: 225 Temperature: 1.150000 Total energy: -735.560073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.560073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.737971 (E_RNA) where: Base-Base interactions energy: -527.600 where: short stacking energy: -220.765 Base-Backbone interact. energy: -0.105 local terms energy: -208.032926 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -684.849589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.849589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.409316 (E_RNA) where: Base-Base interactions energy: -481.806 where: short stacking energy: -189.664 Base-Backbone interact. energy: -0.009 local terms energy: -203.594198 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.560 (S_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: 225 Temperature: 1.250000 Total energy: -691.300094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.300094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.852544 (E_RNA) where: Base-Base interactions energy: -483.969 where: short stacking energy: -215.118 Base-Backbone interact. energy: -0.805 local terms energy: -208.078931 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -55.350 Dist. restrs. and SS energy: 1.552 (S_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: 225 Temperature: 1.300000 Total energy: -660.787180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.787180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.951976 (E_RNA) where: Base-Base interactions energy: -448.944 where: short stacking energy: -191.146 Base-Backbone interact. energy: -0.745 local terms energy: -212.262545 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -613.012125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.012125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.402702 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -172.059 Base-Backbone interact. energy: 2.766 local terms energy: -177.953449 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -908.504503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.504503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.216453 (E_RNA) where: Base-Base interactions energy: -643.238 where: short stacking energy: -250.279 Base-Backbone interact. energy: -2.139 local terms energy: -263.839259 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -65.409 Dist. restrs. and SS energy: 0.712 (S_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: 226 Temperature: 0.950000 Total energy: -856.707552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.707552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.731181 (E_RNA) where: Base-Base interactions energy: -613.273 where: short stacking energy: -241.741 Base-Backbone interact. energy: -0.232 local terms energy: -244.225821 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -815.169285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.169285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.333357 (E_RNA) where: Base-Base interactions energy: -563.679 where: short stacking energy: -237.759 Base-Backbone interact. energy: -0.831 local terms energy: -256.823206 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -71.191 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -777.688178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.688178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.974788 (E_RNA) where: Base-Base interactions energy: -552.755 where: short stacking energy: -224.576 Base-Backbone interact. energy: -0.953 local terms energy: -224.267414 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: 0.287 (S_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: 226 Temperature: 1.100000 Total energy: -759.205689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.205689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.907819 (E_RNA) where: Base-Base interactions energy: -527.042 where: short stacking energy: -207.386 Base-Backbone interact. energy: -1.822 local terms energy: -231.043749 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -752.389264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.389264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.952073 (E_RNA) where: Base-Base interactions energy: -516.589 where: short stacking energy: -211.580 Base-Backbone interact. energy: -0.039 local terms energy: -236.324051 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -696.714657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.714657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.642509 (E_RNA) where: Base-Base interactions energy: -501.796 where: short stacking energy: -209.833 Base-Backbone interact. energy: 5.427 local terms energy: -201.273313 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.928 (S_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: 226 Temperature: 1.250000 Total energy: -690.758323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.758323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.696284 (E_RNA) where: Base-Base interactions energy: -495.777 where: short stacking energy: -215.529 Base-Backbone interact. energy: -0.882 local terms energy: -195.037769 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.938 (S_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: 226 Temperature: 1.300000 Total energy: -669.557712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.557712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.158559 (E_RNA) where: Base-Base interactions energy: -473.617 where: short stacking energy: -186.287 Base-Backbone interact. energy: -1.622 local terms energy: -195.919121 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -604.538802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.538802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114671 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -173.435 Base-Backbone interact. energy: -2.296 local terms energy: -185.109679 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -880.244613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.244613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.532193 (E_RNA) where: Base-Base interactions energy: -627.117 where: short stacking energy: -251.199 Base-Backbone interact. energy: -1.864 local terms energy: -251.551526 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -69.051 Dist. restrs. and SS energy: 0.288 (S_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: 227 Temperature: 0.950000 Total energy: -854.852051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.852051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.222766 (E_RNA) where: Base-Base interactions energy: -591.573 where: short stacking energy: -239.325 Base-Backbone interact. energy: 0.472 local terms energy: -264.121369 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -64.661 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -811.426163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.426163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.809731 (E_RNA) where: Base-Base interactions energy: -562.873 where: short stacking energy: -227.714 Base-Backbone interact. energy: -1.468 local terms energy: -253.468885 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -70.945 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -777.900091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.900091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.083052 (E_RNA) where: Base-Base interactions energy: -547.444 where: short stacking energy: -226.063 Base-Backbone interact. energy: -0.651 local terms energy: -230.988221 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -766.355134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.355134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.016021 (E_RNA) where: Base-Base interactions energy: -546.064 where: short stacking energy: -240.574 Base-Backbone interact. energy: -0.373 local terms energy: -220.579193 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -65.031 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -728.066735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.066735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.359325 (E_RNA) where: Base-Base interactions energy: -514.338 where: short stacking energy: -205.562 Base-Backbone interact. energy: -2.004 local terms energy: -212.017466 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -58.272 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -650.048209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.048209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.283742 (E_RNA) where: Base-Base interactions energy: -468.230 where: short stacking energy: -180.083 Base-Backbone interact. energy: -0.850 local terms energy: -182.203612 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 1.236 (S_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: 227 Temperature: 1.250000 Total energy: -681.790126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.790126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.496502 (E_RNA) where: Base-Base interactions energy: -481.118 where: short stacking energy: -192.957 Base-Backbone interact. energy: -0.971 local terms energy: -200.406912 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -664.233507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.233507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.848175 (E_RNA) where: Base-Base interactions energy: -470.738 where: short stacking energy: -198.902 Base-Backbone interact. energy: -1.241 local terms energy: -192.869212 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -57.022 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -605.512966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.512966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.369554 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -182.216 Base-Backbone interact. energy: 2.362 local terms energy: -177.672420 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -879.194776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.194776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.480114 (E_RNA) where: Base-Base interactions energy: -619.832 where: short stacking energy: -257.078 Base-Backbone interact. energy: -1.823 local terms energy: -257.824709 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -68.778 Dist. restrs. and SS energy: 0.285 (S_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: 228 Temperature: 0.950000 Total energy: -849.166004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.166004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.969398 (E_RNA) where: Base-Base interactions energy: -593.599 where: short stacking energy: -243.730 Base-Backbone interact. energy: -0.204 local terms energy: -256.165921 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -64.655 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -800.437020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.437020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.199831 (E_RNA) where: Base-Base interactions energy: -548.606 where: short stacking energy: -228.322 Base-Backbone interact. energy: -1.907 local terms energy: -256.686968 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -772.488900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.488900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.698058 (E_RNA) where: Base-Base interactions energy: -540.380 where: short stacking energy: -241.202 Base-Backbone interact. energy: -1.833 local terms energy: -230.484606 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -64.553 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -770.852793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.852793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.185383 (E_RNA) where: Base-Base interactions energy: -542.770 where: short stacking energy: -230.601 Base-Backbone interact. energy: 2.163 local terms energy: -230.578478 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -726.538749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.538749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.100208 (E_RNA) where: Base-Base interactions energy: -519.567 where: short stacking energy: -213.018 Base-Backbone interact. energy: -0.530 local terms energy: -208.003980 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -749.196993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.196993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.646838 (E_RNA) where: Base-Base interactions energy: -548.885 where: short stacking energy: -207.871 Base-Backbone interact. energy: -0.511 local terms energy: -200.251420 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -654.904157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.904157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.371492 (E_RNA) where: Base-Base interactions energy: -452.528 where: short stacking energy: -181.834 Base-Backbone interact. energy: -0.839 local terms energy: -202.005027 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -657.464723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.464723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.197138 (E_RNA) where: Base-Base interactions energy: -456.765 where: short stacking energy: -190.023 Base-Backbone interact. energy: -1.785 local terms energy: -199.646365 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -618.542326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.542326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.121116 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -179.705 Base-Backbone interact. energy: -1.168 local terms energy: -182.804016 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -886.632534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.632534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.954911 (E_RNA) where: Base-Base interactions energy: -620.892 where: short stacking energy: -251.919 Base-Backbone interact. energy: -0.343 local terms energy: -265.719794 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: 0.322 (S_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: 229 Temperature: 0.950000 Total energy: -865.801078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.801078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.061688 (E_RNA) where: Base-Base interactions energy: -608.990 where: short stacking energy: -246.393 Base-Backbone interact. energy: -2.330 local terms energy: -254.741223 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -829.398368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.398368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.658288 (E_RNA) where: Base-Base interactions energy: -573.799 where: short stacking energy: -246.904 Base-Backbone interact. energy: -1.004 local terms energy: -261.854695 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -72.490 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -801.581291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.581291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.739519 (E_RNA) where: Base-Base interactions energy: -552.848 where: short stacking energy: -222.935 Base-Backbone interact. energy: -2.318 local terms energy: -246.572981 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -58.284 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -768.130518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.130518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.578605 (E_RNA) where: Base-Base interactions energy: -533.142 where: short stacking energy: -222.258 Base-Backbone interact. energy: -1.117 local terms energy: -234.320232 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -62.748 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. 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: -748.666817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.666817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.158113 (E_RNA) where: Base-Base interactions energy: -520.921 where: short stacking energy: -211.543 Base-Backbone interact. energy: -1.408 local terms energy: -227.829155 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -708.523083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.523083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.491338 (E_RNA) where: Base-Base interactions energy: -501.321 where: short stacking energy: -203.388 Base-Backbone interact. energy: -0.044 local terms energy: -208.126595 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -658.403770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.403770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.048081 (E_RNA) where: Base-Base interactions energy: -454.340 where: short stacking energy: -196.187 Base-Backbone interact. energy: 0.450 local terms energy: -205.157421 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -656.307526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.307526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.900466 (E_RNA) where: Base-Base interactions energy: -472.074 where: short stacking energy: -195.909 Base-Backbone interact. energy: 3.243 local terms energy: -188.069473 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -628.630814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.630814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.741493 (E_RNA) where: Base-Base interactions energy: -433.235 where: short stacking energy: -181.867 Base-Backbone interact. energy: 0.561 local terms energy: -197.067262 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -891.127914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.127914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.354812 (E_RNA) where: Base-Base interactions energy: -621.724 where: short stacking energy: -258.330 Base-Backbone interact. energy: -1.660 local terms energy: -267.970829 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: 0.227 (S_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: 230 Temperature: 0.950000 Total energy: -867.472665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.472665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.765611 (E_RNA) where: Base-Base interactions energy: -613.620 where: short stacking energy: -248.495 Base-Backbone interact. energy: -1.868 local terms energy: -252.278099 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -68.894 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -823.216579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.216579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.526665 (E_RNA) where: Base-Base interactions energy: -582.569 where: short stacking energy: -234.526 Base-Backbone interact. energy: -1.490 local terms energy: -239.467643 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -61.416 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -811.586490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.586490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.762866 (E_RNA) where: Base-Base interactions energy: -573.023 where: short stacking energy: -236.057 Base-Backbone interact. energy: -0.704 local terms energy: -242.035203 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -66.909 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -774.653394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.653394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.862235 (E_RNA) where: Base-Base interactions energy: -520.693 where: short stacking energy: -228.399 Base-Backbone interact. energy: 1.294 local terms energy: -255.463671 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -71.004 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -755.148070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.148070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.568568 (E_RNA) where: Base-Base interactions energy: -526.947 where: short stacking energy: -226.229 Base-Backbone interact. energy: -0.442 local terms energy: -228.179494 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -63.410 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -701.846318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.846318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.278454 (E_RNA) where: Base-Base interactions energy: -491.362 where: short stacking energy: -204.611 Base-Backbone interact. energy: 1.177 local terms energy: -212.093893 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -685.846915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.846915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.545498 (E_RNA) where: Base-Base interactions energy: -486.645 where: short stacking energy: -200.514 Base-Backbone interact. energy: 1.381 local terms energy: -201.281316 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -686.851712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.851712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.826443 (E_RNA) where: Base-Base interactions energy: -485.916 where: short stacking energy: -195.582 Base-Backbone interact. energy: -2.025 local terms energy: -199.885658 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -610.212760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.212760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.766673 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -167.516 Base-Backbone interact. energy: 0.680 local terms energy: -192.322736 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -877.666437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.666437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.148861 (E_RNA) where: Base-Base interactions energy: -620.820 where: short stacking energy: -244.296 Base-Backbone interact. energy: -1.021 local terms energy: -256.308082 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 0.482 (S_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: 231 Temperature: 0.950000 Total energy: -846.436407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.436407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.025379 (E_RNA) where: Base-Base interactions energy: -594.307 where: short stacking energy: -242.813 Base-Backbone interact. energy: -0.274 local terms energy: -252.443975 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -67.937 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -844.447655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.447655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.311396 (E_RNA) where: Base-Base interactions energy: -588.108 where: short stacking energy: -244.107 Base-Backbone interact. energy: -0.393 local terms energy: -256.810536 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -66.674 Dist. restrs. and SS energy: 0.864 (S_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: 231 Temperature: 1.050000 Total energy: -799.133337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.133337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.444559 (E_RNA) where: Base-Base interactions energy: -552.883 where: short stacking energy: -232.289 Base-Backbone interact. energy: -2.046 local terms energy: -249.515617 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -746.295137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.295137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.326617 (E_RNA) where: Base-Base interactions energy: -518.303 where: short stacking energy: -230.433 Base-Backbone interact. energy: -0.486 local terms energy: -228.537693 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -66.596 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -739.122495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.122495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.739161 (E_RNA) where: Base-Base interactions energy: -510.153 where: short stacking energy: -208.960 Base-Backbone interact. energy: -0.663 local terms energy: -228.923350 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -62.396 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -709.325206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.325206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.573696 (E_RNA) where: Base-Base interactions energy: -500.708 where: short stacking energy: -216.719 Base-Backbone interact. energy: -1.088 local terms energy: -208.778629 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: 1.248 (S_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: 231 Temperature: 1.250000 Total energy: -695.206246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.206246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.278076 (E_RNA) where: Base-Base interactions energy: -476.240 where: short stacking energy: -210.652 Base-Backbone interact. energy: -0.726 local terms energy: -219.312272 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -694.888793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.888793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.673631 (E_RNA) where: Base-Base interactions energy: -482.732 where: short stacking energy: -190.780 Base-Backbone interact. energy: -1.480 local terms energy: -211.462460 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -619.122055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.122055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.635074 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -178.455 Base-Backbone interact. energy: -1.098 local terms energy: -176.483030 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.513 (S_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: 232 Temperature: 0.900000 Total energy: -867.042158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.042158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.295934 (E_RNA) where: Base-Base interactions energy: -615.164 where: short stacking energy: -242.362 Base-Backbone interact. energy: -1.136 local terms energy: -250.995939 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -869.286227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.286227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.433230 (E_RNA) where: Base-Base interactions energy: -620.675 where: short stacking energy: -237.817 Base-Backbone interact. energy: -1.740 local terms energy: -247.018443 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -63.308 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -847.556051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.556051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.848951 (E_RNA) where: Base-Base interactions energy: -596.007 where: short stacking energy: -233.187 Base-Backbone interact. energy: -0.942 local terms energy: -250.899442 where: bonds (distance) C4'-P energy: -54.651 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -64.564 Dist. restrs. and SS energy: 0.293 (S_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: 232 Temperature: 1.050000 Total energy: -790.390325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.390325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.125927 (E_RNA) where: Base-Base interactions energy: -547.827 where: short stacking energy: -229.463 Base-Backbone interact. energy: -1.727 local terms energy: -245.571895 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -70.763 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -757.417145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.417145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.198043 (E_RNA) where: Base-Base interactions energy: -538.635 where: short stacking energy: -216.272 Base-Backbone interact. energy: 0.340 local terms energy: -219.903216 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. 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: -733.026149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.026149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.197767 (E_RNA) where: Base-Base interactions energy: -500.729 where: short stacking energy: -208.461 Base-Backbone interact. energy: -0.842 local terms energy: -231.625879 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -708.915320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.915320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.919272 (E_RNA) where: Base-Base interactions energy: -500.510 where: short stacking energy: -195.174 Base-Backbone interact. energy: 1.206 local terms energy: -210.614785 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 1.004 (S_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: 232 Temperature: 1.250000 Total energy: -687.290280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.290280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.655944 (E_RNA) where: Base-Base interactions energy: -477.108 where: short stacking energy: -189.391 Base-Backbone interact. energy: 0.577 local terms energy: -211.125066 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -662.384142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.384142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.780475 (E_RNA) where: Base-Base interactions energy: -460.917 where: short stacking energy: -188.704 Base-Backbone interact. energy: 0.717 local terms energy: -202.580623 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -649.165188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.165188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.628015 (E_RNA) where: Base-Base interactions energy: -459.363 where: short stacking energy: -190.859 Base-Backbone interact. energy: 1.176 local terms energy: -191.441059 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.463 (S_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: 233 Temperature: 0.900000 Total energy: -861.910742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.910742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.548326 (E_RNA) where: Base-Base interactions energy: -605.395 where: short stacking energy: -254.110 Base-Backbone interact. energy: -0.128 local terms energy: -257.024785 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -71.265 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -869.297760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.297760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.636533 (E_RNA) where: Base-Base interactions energy: -615.567 where: short stacking energy: -238.974 Base-Backbone interact. energy: -1.874 local terms energy: -252.195905 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -42.911 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -832.004364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.004364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.492169 (E_RNA) where: Base-Base interactions energy: -590.796 where: short stacking energy: -239.408 Base-Backbone interact. energy: -0.693 local terms energy: -241.003253 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -60.489 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: 0.488 (S_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: 233 Temperature: 1.050000 Total energy: -810.912194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.912194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.267356 (E_RNA) where: Base-Base interactions energy: -564.915 where: short stacking energy: -230.472 Base-Backbone interact. energy: 0.057 local terms energy: -250.409310 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -72.384 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -759.854265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.854265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.115339 (E_RNA) where: Base-Base interactions energy: -540.401 where: short stacking energy: -210.795 Base-Backbone interact. energy: -1.371 local terms energy: -218.344075 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -722.914985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.914985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.657900 (E_RNA) where: Base-Base interactions energy: -509.321 where: short stacking energy: -213.106 Base-Backbone interact. energy: -0.689 local terms energy: -213.648347 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -734.710648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.710648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.254547 (E_RNA) where: Base-Base interactions energy: -510.031 where: short stacking energy: -214.816 Base-Backbone interact. energy: 2.022 local terms energy: -227.245471 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: 0.544 (S_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: 233 Temperature: 1.250000 Total energy: -689.534122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.534122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.106397 (E_RNA) where: Base-Base interactions energy: -489.138 where: short stacking energy: -187.878 Base-Backbone interact. energy: 1.887 local terms energy: -202.854504 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -679.344107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.344107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.766093 (E_RNA) where: Base-Base interactions energy: -475.762 where: short stacking energy: -204.668 Base-Backbone interact. energy: -0.409 local terms energy: -203.595021 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -636.022913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.022913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.505220 (E_RNA) where: Base-Base interactions energy: -445.044 where: short stacking energy: -176.976 Base-Backbone interact. energy: -0.222 local terms energy: -191.238583 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. 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: -878.805232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.805232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.467536 (E_RNA) where: Base-Base interactions energy: -627.072 where: short stacking energy: -252.189 Base-Backbone interact. energy: -0.674 local terms energy: -251.721640 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: 0.662 (S_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: 234 Temperature: 0.950000 Total energy: -857.258181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.258181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.588335 (E_RNA) where: Base-Base interactions energy: -601.985 where: short stacking energy: -244.784 Base-Backbone interact. energy: -0.037 local terms energy: -255.566403 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -72.904 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -813.371562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.371562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.515155 (E_RNA) where: Base-Base interactions energy: -565.764 where: short stacking energy: -242.850 Base-Backbone interact. energy: -0.043 local terms energy: -251.708941 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: 4.144 (S_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: 234 Temperature: 1.050000 Total energy: -803.481506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.230791 (E_RNA) where: Base-Base interactions energy: -573.613 where: short stacking energy: -227.017 Base-Backbone interact. energy: -1.496 local terms energy: -229.121295 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -754.947188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.947188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.172061 (E_RNA) where: Base-Base interactions energy: -532.204 where: short stacking energy: -232.434 Base-Backbone interact. energy: -2.139 local terms energy: -220.828859 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -746.031044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.031044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.584604 (E_RNA) where: Base-Base interactions energy: -533.308 where: short stacking energy: -224.580 Base-Backbone interact. energy: 2.180 local terms energy: -215.456642 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -57.932 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -748.799771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.799771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.427598 (E_RNA) where: Base-Base interactions energy: -525.707 where: short stacking energy: -216.746 Base-Backbone interact. energy: 0.330 local terms energy: -224.050892 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -59.551 Dist. restrs. and SS energy: 0.628 (S_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: 234 Temperature: 1.250000 Total energy: -672.736841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.736841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.020486 (E_RNA) where: Base-Base interactions energy: -469.455 where: short stacking energy: -195.278 Base-Backbone interact. energy: -0.327 local terms energy: -203.238745 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -700.761904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.761904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.555404 (E_RNA) where: Base-Base interactions energy: -503.977 where: short stacking energy: -205.933 Base-Backbone interact. energy: 2.166 local terms energy: -199.745270 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -626.524669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.524669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.807907 (E_RNA) where: Base-Base interactions energy: -445.812 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.540 local terms energy: -181.455720 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. 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: -860.825395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.825395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.084580 (E_RNA) where: Base-Base interactions energy: -603.821 where: short stacking energy: -244.925 Base-Backbone interact. energy: -1.505 local terms energy: -255.759031 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -60.682 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -841.538601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.538601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.568292 (E_RNA) where: Base-Base interactions energy: -590.930 where: short stacking energy: -254.119 Base-Backbone interact. energy: -2.010 local terms energy: -253.628386 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: 5.030 (S_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: 235 Temperature: 1.000000 Total energy: -860.093365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.093365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.556202 (E_RNA) where: Base-Base interactions energy: -601.979 where: short stacking energy: -241.006 Base-Backbone interact. energy: 0.356 local terms energy: -258.932884 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -66.759 Dist. restrs. and SS energy: 0.463 (S_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: 235 Temperature: 1.050000 Total energy: -780.896349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.896349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.450688 (E_RNA) where: Base-Base interactions energy: -544.436 where: short stacking energy: -227.869 Base-Backbone interact. energy: -1.260 local terms energy: -235.754430 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -753.913315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.913315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.974996 (E_RNA) where: Base-Base interactions energy: -509.184 where: short stacking energy: -227.890 Base-Backbone interact. energy: -0.402 local terms energy: -245.389105 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -68.283 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -744.940426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.940426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.385451 (E_RNA) where: Base-Base interactions energy: -507.269 where: short stacking energy: -208.377 Base-Backbone interact. energy: -1.562 local terms energy: -236.553818 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -56.478 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -715.323706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.323706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.257755 (E_RNA) where: Base-Base interactions energy: -502.541 where: short stacking energy: -215.872 Base-Backbone interact. energy: -0.369 local terms energy: -213.347384 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -680.675487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.675487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.045889 (E_RNA) where: Base-Base interactions energy: -472.505 where: short stacking energy: -189.173 Base-Backbone interact. energy: -1.446 local terms energy: -207.094646 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -660.385438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.385438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.971595 (E_RNA) where: Base-Base interactions energy: -470.334 where: short stacking energy: -188.913 Base-Backbone interact. energy: -0.098 local terms energy: -190.539636 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -648.556767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.556767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.991509 (E_RNA) where: Base-Base interactions energy: -466.166 where: short stacking energy: -182.967 Base-Backbone interact. energy: -0.302 local terms energy: -182.523256 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. 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: -872.171045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.171045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.724135 (E_RNA) where: Base-Base interactions energy: -618.040 where: short stacking energy: -253.957 Base-Backbone interact. energy: -2.557 local terms energy: -252.127533 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -73.701 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -824.359422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.359422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.249199 (E_RNA) where: Base-Base interactions energy: -574.731 where: short stacking energy: -249.312 Base-Backbone interact. energy: 2.138 local terms energy: -257.655655 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: 5.890 (S_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: 236 Temperature: 1.000000 Total energy: -843.782614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.782614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.859891 (E_RNA) where: Base-Base interactions energy: -591.493 where: short stacking energy: -246.492 Base-Backbone interact. energy: -2.117 local terms energy: -251.249671 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: 1.077 (S_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: 236 Temperature: 1.050000 Total energy: -781.310681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.310681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.026649 (E_RNA) where: Base-Base interactions energy: -546.036 where: short stacking energy: -234.751 Base-Backbone interact. energy: -0.145 local terms energy: -235.846499 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -753.327421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.327421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.912656 (E_RNA) where: Base-Base interactions energy: -512.081 where: short stacking energy: -221.644 Base-Backbone interact. energy: -0.888 local terms energy: -240.943142 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -745.765116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.765116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.221567 (E_RNA) where: Base-Base interactions energy: -534.124 where: short stacking energy: -232.360 Base-Backbone interact. energy: -1.603 local terms energy: -210.494769 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -62.292 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -692.715859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.715859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.354022 (E_RNA) where: Base-Base interactions energy: -487.794 where: short stacking energy: -206.596 Base-Backbone interact. energy: -0.660 local terms energy: -204.899789 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -686.096400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.096400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.334023 (E_RNA) where: Base-Base interactions energy: -479.562 where: short stacking energy: -185.872 Base-Backbone interact. energy: 4.802 local terms energy: -211.574392 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -638.926611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.926611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.947853 (E_RNA) where: Base-Base interactions energy: -447.904 where: short stacking energy: -188.993 Base-Backbone interact. energy: 1.008 local terms energy: -193.051761 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -628.158996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.158996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.644375 (E_RNA) where: Base-Base interactions energy: -437.668 where: short stacking energy: -181.371 Base-Backbone interact. energy: -1.792 local terms energy: -189.185223 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. 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: -866.750522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.750522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.456273 (E_RNA) where: Base-Base interactions energy: -601.498 where: short stacking energy: -252.483 Base-Backbone interact. energy: -2.195 local terms energy: -263.762736 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 0.706 (S_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: 237 Temperature: 0.950000 Total energy: -840.882687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.882687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.773739 (E_RNA) where: Base-Base interactions energy: -595.217 where: short stacking energy: -222.995 Base-Backbone interact. energy: 0.389 local terms energy: -246.944899 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -809.325230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.325230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.330346 (E_RNA) where: Base-Base interactions energy: -577.188 where: short stacking energy: -225.390 Base-Backbone interact. energy: -0.624 local terms energy: -236.517702 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -68.216 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -812.817311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.817311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.138423 (E_RNA) where: Base-Base interactions energy: -567.736 where: short stacking energy: -246.612 Base-Backbone interact. energy: -0.234 local terms energy: -245.168076 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -68.733 Dist. restrs. and SS energy: 0.321 (S_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: 237 Temperature: 1.100000 Total energy: -744.179776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.179776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.322225 (E_RNA) where: Base-Base interactions energy: -533.052 where: short stacking energy: -231.798 Base-Backbone interact. energy: -0.712 local terms energy: -211.557772 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -57.633 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -728.684455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.684455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.081942 (E_RNA) where: Base-Base interactions energy: -510.279 where: short stacking energy: -217.817 Base-Backbone interact. energy: -1.110 local terms energy: -217.692732 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -718.237151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.237151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.534098 (E_RNA) where: Base-Base interactions energy: -504.005 where: short stacking energy: -203.043 Base-Backbone interact. energy: -0.015 local terms energy: -214.513354 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -57.413 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -684.331219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.331219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.933250 (E_RNA) where: Base-Base interactions energy: -473.693 where: short stacking energy: -195.980 Base-Backbone interact. energy: -1.397 local terms energy: -209.843709 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -650.182304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.182304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.254067 (E_RNA) where: Base-Base interactions energy: -454.040 where: short stacking energy: -181.096 Base-Backbone interact. energy: -0.567 local terms energy: -196.647384 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -626.667971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.667971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.209916 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -178.679 Base-Backbone interact. energy: -0.747 local terms energy: -199.652379 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.542 (S_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: 238 Temperature: 0.900000 Total energy: -877.099944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.099944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.445848 (E_RNA) where: Base-Base interactions energy: -619.456 where: short stacking energy: -252.634 Base-Backbone interact. energy: 0.128 local terms energy: -258.117510 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -842.145664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.145664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.461524 (E_RNA) where: Base-Base interactions energy: -577.046 where: short stacking energy: -221.463 Base-Backbone interact. energy: -0.031 local terms energy: -265.384548 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -59.266 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -812.759325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.759325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.670670 (E_RNA) where: Base-Base interactions energy: -562.419 where: short stacking energy: -245.851 Base-Backbone interact. energy: 2.251 local terms energy: -257.502523 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -72.748 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -799.552777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.552777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.907831 (E_RNA) where: Base-Base interactions energy: -564.089 where: short stacking energy: -238.641 Base-Backbone interact. energy: 1.065 local terms energy: -236.884399 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: 0.355 (S_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: 238 Temperature: 1.100000 Total energy: -742.963926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.963926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.651259 (E_RNA) where: Base-Base interactions energy: -512.990 where: short stacking energy: -212.190 Base-Backbone interact. energy: 0.217 local terms energy: -230.878511 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -56.886 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -750.326823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.326823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.068366 (E_RNA) where: Base-Base interactions energy: -525.295 where: short stacking energy: -220.188 Base-Backbone interact. energy: -0.519 local terms energy: -225.253965 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -714.696273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.696273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.144202 (E_RNA) where: Base-Base interactions energy: -513.607 where: short stacking energy: -218.589 Base-Backbone interact. energy: -2.167 local terms energy: -199.370725 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -58.606 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -650.503538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.503538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.146284 (E_RNA) where: Base-Base interactions energy: -443.499 where: short stacking energy: -184.197 Base-Backbone interact. energy: -0.922 local terms energy: -206.725742 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -639.050918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.050918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.565539 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -177.393 Base-Backbone interact. energy: -0.674 local terms energy: -203.115815 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -650.566515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.566515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.251224 (E_RNA) where: Base-Base interactions energy: -455.609 where: short stacking energy: -181.108 Base-Backbone interact. energy: -1.373 local terms energy: -194.269253 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.685 (S_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: 239 Temperature: 0.900000 Total energy: -870.730332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.730332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.260049 (E_RNA) where: Base-Base interactions energy: -615.702 where: short stacking energy: -247.360 Base-Backbone interact. energy: -0.578 local terms energy: -254.979566 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -71.292 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -841.665801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.665801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.059157 (E_RNA) where: Base-Base interactions energy: -592.280 where: short stacking energy: -244.576 Base-Backbone interact. energy: -0.803 local terms energy: -249.976492 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -68.076 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -800.311664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.311664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.516667 (E_RNA) where: Base-Base interactions energy: -572.417 where: short stacking energy: -242.328 Base-Backbone interact. energy: -1.008 local terms energy: -232.091745 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -63.690 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -788.394583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.394583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.829299 (E_RNA) where: Base-Base interactions energy: -555.564 where: short stacking energy: -224.702 Base-Backbone interact. energy: -0.376 local terms energy: -233.888561 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -56.995 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -765.186956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.186956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.520173 (E_RNA) where: Base-Base interactions energy: -533.492 where: short stacking energy: -231.637 Base-Backbone interact. energy: -1.530 local terms energy: -230.498742 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -64.295 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -730.858699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.858699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.317041 (E_RNA) where: Base-Base interactions energy: -512.869 where: short stacking energy: -209.448 Base-Backbone interact. energy: -2.015 local terms energy: -216.433006 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -62.577 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -698.345607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.345607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.473156 (E_RNA) where: Base-Base interactions energy: -485.705 where: short stacking energy: -202.695 Base-Backbone interact. energy: -0.475 local terms energy: -212.292597 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -672.938042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.938042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.503740 (E_RNA) where: Base-Base interactions energy: -469.815 where: short stacking energy: -202.825 Base-Backbone interact. energy: -0.906 local terms energy: -202.783278 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -686.338028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.338028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.999027 (E_RNA) where: Base-Base interactions energy: -491.991 where: short stacking energy: -196.789 Base-Backbone interact. energy: 0.582 local terms energy: -195.589606 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -660.763797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.763797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.661288 (E_RNA) where: Base-Base interactions energy: -466.562 where: short stacking energy: -182.049 Base-Backbone interact. energy: 2.487 local terms energy: -197.586445 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -55.848 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -876.122135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.122135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.256153 (E_RNA) where: Base-Base interactions energy: -606.765 where: short stacking energy: -247.095 Base-Backbone interact. energy: 1.837 local terms energy: -272.328579 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -73.114 Dist. restrs. and SS energy: 1.134 (S_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: 240 Temperature: 0.950000 Total energy: -841.346098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.346098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.835576 (E_RNA) where: Base-Base interactions energy: -602.686 where: short stacking energy: -237.841 Base-Backbone interact. energy: -0.895 local terms energy: -238.254299 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -67.061 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -811.949637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.949637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.443114 (E_RNA) where: Base-Base interactions energy: -554.303 where: short stacking energy: -245.519 Base-Backbone interact. energy: -1.238 local terms energy: -256.902204 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -69.429 Dist. restrs. and SS energy: 0.493 (S_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: 240 Temperature: 1.050000 Total energy: -779.758523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.758523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.645734 (E_RNA) where: Base-Base interactions energy: -545.927 where: short stacking energy: -231.417 Base-Backbone interact. energy: -0.700 local terms energy: -239.019328 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -58.024 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -732.498917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.498917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.028253 (E_RNA) where: Base-Base interactions energy: -504.422 where: short stacking energy: -217.884 Base-Backbone interact. energy: -1.066 local terms energy: -227.540525 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -720.229366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.229366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.083954 (E_RNA) where: Base-Base interactions energy: -497.850 where: short stacking energy: -204.219 Base-Backbone interact. energy: -2.404 local terms energy: -220.829877 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -58.913 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -726.587476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.587476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.541624 (E_RNA) where: Base-Base interactions energy: -509.367 where: short stacking energy: -205.031 Base-Backbone interact. energy: -1.602 local terms energy: -216.573182 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -58.550 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -684.128749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.128749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.505910 (E_RNA) where: Base-Base interactions energy: -474.965 where: short stacking energy: -188.287 Base-Backbone interact. energy: -1.257 local terms energy: -209.283804 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -56.359 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -705.232302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.232302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.447819 (E_RNA) where: Base-Base interactions energy: -485.638 where: short stacking energy: -191.906 Base-Backbone interact. energy: -0.716 local terms energy: -219.093407 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -605.432111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.432111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.173196 (E_RNA) where: Base-Base interactions energy: -411.978 where: short stacking energy: -175.331 Base-Backbone interact. energy: 2.869 local terms energy: -198.064502 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -867.621463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.621463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.241478 (E_RNA) where: Base-Base interactions energy: -613.177 where: short stacking energy: -249.559 Base-Backbone interact. energy: -0.391 local terms energy: -254.673293 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -71.585 Dist. restrs. and SS energy: 0.620 (S_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: 241 Temperature: 0.950000 Total energy: -844.148405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.148405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.353305 (E_RNA) where: Base-Base interactions energy: -585.294 where: short stacking energy: -258.696 Base-Backbone interact. energy: -0.064 local terms energy: -258.995070 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -77.293 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -830.188378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.188378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.142421 (E_RNA) where: Base-Base interactions energy: -583.837 where: short stacking energy: -240.410 Base-Backbone interact. energy: -0.147 local terms energy: -247.158628 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -67.002 Dist. restrs. and SS energy: 0.954 (S_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: 241 Temperature: 1.050000 Total energy: -758.705547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.705547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.007042 (E_RNA) where: Base-Base interactions energy: -530.504 where: short stacking energy: -218.004 Base-Backbone interact. energy: 0.427 local terms energy: -233.930560 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -61.976 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -720.588636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.588636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.886765 (E_RNA) where: Base-Base interactions energy: -489.811 where: short stacking energy: -203.942 Base-Backbone interact. energy: -0.183 local terms energy: -231.892795 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -741.127927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.127927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.736120 (E_RNA) where: Base-Base interactions energy: -505.864 where: short stacking energy: -221.844 Base-Backbone interact. energy: -0.843 local terms energy: -235.029419 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: 0.608 (S_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: 241 Temperature: 1.200000 Total energy: -708.219823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.219823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.519978 (E_RNA) where: Base-Base interactions energy: -497.888 where: short stacking energy: -195.050 Base-Backbone interact. energy: -1.537 local terms energy: -209.094464 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -654.631894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.631894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.016966 (E_RNA) where: Base-Base interactions energy: -465.051 where: short stacking energy: -187.145 Base-Backbone interact. energy: -1.545 local terms energy: -188.420552 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -674.294991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.294991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.297879 (E_RNA) where: Base-Base interactions energy: -461.953 where: short stacking energy: -186.747 Base-Backbone interact. energy: -0.481 local terms energy: -212.863476 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -620.789455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.789455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.527318 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.558 local terms energy: -184.897216 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 1.738 (S_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: 242 Temperature: 0.900000 Total energy: -870.891851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.891851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.572550 (E_RNA) where: Base-Base interactions energy: -596.607 where: short stacking energy: -254.234 Base-Backbone interact. energy: -1.282 local terms energy: -273.683675 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -72.199 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. 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: -850.412430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.412430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.656867 (E_RNA) where: Base-Base interactions energy: -589.620 where: short stacking energy: -247.504 Base-Backbone interact. energy: -1.239 local terms energy: -259.797359 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -69.807 Dist. restrs. and SS energy: 0.244 (S_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: 242 Temperature: 1.000000 Total energy: -846.826035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.826035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.400323 (E_RNA) where: Base-Base interactions energy: -603.852 where: short stacking energy: -234.007 Base-Backbone interact. energy: -1.296 local terms energy: -242.252019 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -66.570 Dist. restrs. and SS energy: 0.574 (S_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: 242 Temperature: 1.050000 Total energy: -769.964230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.964230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.901207 (E_RNA) where: Base-Base interactions energy: -540.836 where: short stacking energy: -232.668 Base-Backbone interact. energy: -0.870 local terms energy: -232.195225 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -743.166308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.166308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.410961 (E_RNA) where: Base-Base interactions energy: -515.670 where: short stacking energy: -223.381 Base-Backbone interact. energy: -0.872 local terms energy: -226.868414 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -749.012490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.012490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.538348 (E_RNA) where: Base-Base interactions energy: -524.002 where: short stacking energy: -208.824 Base-Backbone interact. energy: -1.198 local terms energy: -224.339061 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -671.542980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.542980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.838101 (E_RNA) where: Base-Base interactions energy: -456.710 where: short stacking energy: -187.962 Base-Backbone interact. energy: -1.571 local terms energy: -214.556518 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 1.295 (S_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: 242 Temperature: 1.250000 Total energy: -690.304372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.304372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.395184 (E_RNA) where: Base-Base interactions energy: -494.866 where: short stacking energy: -199.057 Base-Backbone interact. energy: -0.806 local terms energy: -195.723432 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -55.816 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -662.964786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.964786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.782946 (E_RNA) where: Base-Base interactions energy: -462.650 where: short stacking energy: -180.581 Base-Backbone interact. energy: 1.575 local terms energy: -202.707757 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -632.656943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.656943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.351559 (E_RNA) where: Base-Base interactions energy: -442.274 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.500 local terms energy: -190.576869 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.695 (S_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: 243 Temperature: 0.900000 Total energy: -877.787454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.787454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.145780 (E_RNA) where: Base-Base interactions energy: -607.691 where: short stacking energy: -263.945 Base-Backbone interact. energy: 0.527 local terms energy: -270.982019 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -69.619 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. 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: -864.703236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.703236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.904115 (E_RNA) where: Base-Base interactions energy: -598.418 where: short stacking energy: -255.418 Base-Backbone interact. energy: -0.981 local terms energy: -265.505250 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -72.855 Dist. restrs. and SS energy: 0.201 (S_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: 243 Temperature: 1.000000 Total energy: -852.635434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.635434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.620738 (E_RNA) where: Base-Base interactions energy: -598.160 where: short stacking energy: -234.930 Base-Backbone interact. energy: -1.324 local terms energy: -254.136901 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -74.264 Dist. restrs. and SS energy: 0.985 (S_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: 243 Temperature: 1.050000 Total energy: -774.716301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.716301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.760321 (E_RNA) where: Base-Base interactions energy: -545.815 where: short stacking energy: -228.011 Base-Backbone interact. energy: 1.430 local terms energy: -235.375091 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -68.147 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -743.246926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.246926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.719803 (E_RNA) where: Base-Base interactions energy: -516.074 where: short stacking energy: -216.225 Base-Backbone interact. energy: -0.179 local terms energy: -227.466700 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -727.972042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.972042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.801243 (E_RNA) where: Base-Base interactions energy: -510.073 where: short stacking energy: -217.144 Base-Backbone interact. energy: 0.868 local terms energy: -219.596834 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -693.109507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.109507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.862346 (E_RNA) where: Base-Base interactions energy: -483.345 where: short stacking energy: -205.083 Base-Backbone interact. energy: -0.523 local terms energy: -209.993960 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -56.195 Dist. restrs. and SS energy: 0.753 (S_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: 243 Temperature: 1.250000 Total energy: -703.958362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.958362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.208169 (E_RNA) where: Base-Base interactions energy: -489.834 where: short stacking energy: -204.394 Base-Backbone interact. energy: -0.778 local terms energy: -213.596418 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -56.266 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -663.796706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.796706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.915631 (E_RNA) where: Base-Base interactions energy: -447.176 where: short stacking energy: -185.552 Base-Backbone interact. energy: 0.235 local terms energy: -217.975129 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -53.675 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -650.791718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.791718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.623683 (E_RNA) where: Base-Base interactions energy: -472.892 where: short stacking energy: -193.655 Base-Backbone interact. energy: -0.972 local terms energy: -177.759636 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. 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: -868.511408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.511408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.235324 (E_RNA) where: Base-Base interactions energy: -611.917 where: short stacking energy: -243.979 Base-Backbone interact. energy: 3.021 local terms energy: -260.338609 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -68.096 Dist. restrs. and SS energy: 0.724 (S_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: 244 Temperature: 0.950000 Total energy: -850.973254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.973254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.319408 (E_RNA) where: Base-Base interactions energy: -589.977 where: short stacking energy: -255.986 Base-Backbone interact. energy: -1.243 local terms energy: -260.099642 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -71.275 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -838.093534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.093534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.755809 (E_RNA) where: Base-Base interactions energy: -597.873 where: short stacking energy: -248.125 Base-Backbone interact. energy: -0.841 local terms energy: -240.042011 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: 0.662 (S_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: 244 Temperature: 1.050000 Total energy: -785.368975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.368975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.166648 (E_RNA) where: Base-Base interactions energy: -549.806 where: short stacking energy: -246.442 Base-Backbone interact. energy: -2.210 local terms energy: -239.150616 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -69.792 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. 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: -724.227297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.227297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.051385 (E_RNA) where: Base-Base interactions energy: -507.857 where: short stacking energy: -210.856 Base-Backbone interact. energy: -0.347 local terms energy: -216.847341 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -712.545333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.545333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.096485 (E_RNA) where: Base-Base interactions energy: -492.090 where: short stacking energy: -205.286 Base-Backbone interact. energy: -0.979 local terms energy: -220.027093 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -57.837 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -688.605540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.605540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.159320 (E_RNA) where: Base-Base interactions energy: -485.572 where: short stacking energy: -184.671 Base-Backbone interact. energy: -0.736 local terms energy: -202.851341 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.554 (S_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: 244 Temperature: 1.250000 Total energy: -699.805117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.805117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.247963 (E_RNA) where: Base-Base interactions energy: -503.107 where: short stacking energy: -199.927 Base-Backbone interact. energy: 0.972 local terms energy: -198.113314 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -637.238649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.238649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.005236 (E_RNA) where: Base-Base interactions energy: -462.361 where: short stacking energy: -187.932 Base-Backbone interact. energy: -1.279 local terms energy: -174.365543 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -627.631616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.631616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.030647 (E_RNA) where: Base-Base interactions energy: -441.494 where: short stacking energy: -175.567 Base-Backbone interact. energy: -0.336 local terms energy: -186.200569 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. 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: -870.126415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.126415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.678782 (E_RNA) where: Base-Base interactions energy: -615.175 where: short stacking energy: -259.884 Base-Backbone interact. energy: -0.480 local terms energy: -255.024267 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: 0.552 (S_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: 245 Temperature: 0.950000 Total energy: -832.001502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.001502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.199617 (E_RNA) where: Base-Base interactions energy: -573.752 where: short stacking energy: -249.296 Base-Backbone interact. energy: -2.379 local terms energy: -256.069082 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -69.694 Dist. restrs. and SS energy: 0.198 (S_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: 245 Temperature: 1.000000 Total energy: -852.878284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.878284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.228353 (E_RNA) where: Base-Base interactions energy: -599.680 where: short stacking energy: -237.454 Base-Backbone interact. energy: 2.230 local terms energy: -255.777617 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -72.817 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -791.933576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.933576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.526793 (E_RNA) where: Base-Base interactions energy: -540.665 where: short stacking energy: -221.257 Base-Backbone interact. energy: -3.362 local terms energy: -252.500271 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. 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: -763.173820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.173820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.472584 (E_RNA) where: Base-Base interactions energy: -537.245 where: short stacking energy: -224.621 Base-Backbone interact. energy: -0.513 local terms energy: -225.714129 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -61.156 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -722.281150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.281150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.619416 (E_RNA) where: Base-Base interactions energy: -501.953 where: short stacking energy: -199.712 Base-Backbone interact. energy: -0.497 local terms energy: -220.169128 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -689.592441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.592441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.278729 (E_RNA) where: Base-Base interactions energy: -484.763 where: short stacking energy: -207.437 Base-Backbone interact. energy: -0.824 local terms energy: -204.692185 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.686 (S_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: 245 Temperature: 1.250000 Total energy: -722.298879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.298879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.961836 (E_RNA) where: Base-Base interactions energy: -513.456 where: short stacking energy: -210.069 Base-Backbone interact. energy: -0.997 local terms energy: -208.508551 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -61.013 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -624.901218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.901218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.454361 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.623 local terms energy: -197.206309 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -648.456219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.456219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.498463 (E_RNA) where: Base-Base interactions energy: -445.763 where: short stacking energy: -189.468 Base-Backbone interact. energy: -0.216 local terms energy: -203.519254 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. 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: -869.651673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.651673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.063391 (E_RNA) where: Base-Base interactions energy: -599.052 where: short stacking energy: -253.311 Base-Backbone interact. energy: -2.308 local terms energy: -268.702515 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -68.567 Dist. restrs. and SS energy: 0.412 (S_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: 246 Temperature: 0.950000 Total energy: -833.920308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.920308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.156759 (E_RNA) where: Base-Base interactions energy: -586.504 where: short stacking energy: -247.206 Base-Backbone interact. energy: -1.736 local terms energy: -245.916978 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: 0.236 (S_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: 246 Temperature: 1.000000 Total energy: -846.735964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.735964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.256976 (E_RNA) where: Base-Base interactions energy: -595.139 where: short stacking energy: -237.869 Base-Backbone interact. energy: -0.602 local terms energy: -251.515965 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -70.760 Dist. restrs. and SS energy: 0.521 (S_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: 246 Temperature: 1.050000 Total energy: -793.249621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.249621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.693189 (E_RNA) where: Base-Base interactions energy: -549.740 where: short stacking energy: -237.428 Base-Backbone interact. energy: 0.579 local terms energy: -250.531873 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -61.387 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. 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: -769.776612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.776612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.073903 (E_RNA) where: Base-Base interactions energy: -540.489 where: short stacking energy: -229.617 Base-Backbone interact. energy: 2.472 local terms energy: -232.057027 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -70.028 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -749.588599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.588599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.385091 (E_RNA) where: Base-Base interactions energy: -523.773 where: short stacking energy: -214.560 Base-Backbone interact. energy: -0.288 local terms energy: -226.323894 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -690.952940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.952940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.580055 (E_RNA) where: Base-Base interactions energy: -472.006 where: short stacking energy: -191.333 Base-Backbone interact. energy: 0.254 local terms energy: -219.828095 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.627 (S_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: 246 Temperature: 1.250000 Total energy: -772.604769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.604769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.178393 (E_RNA) where: Base-Base interactions energy: -543.088 where: short stacking energy: -223.174 Base-Backbone interact. energy: 0.396 local terms energy: -230.486379 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -68.172 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -651.102873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.102873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.800274 (E_RNA) where: Base-Base interactions energy: -453.084 where: short stacking energy: -207.398 Base-Backbone interact. energy: -1.234 local terms energy: -197.482443 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -633.489190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.489190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.920390 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -175.463 Base-Backbone interact. energy: -1.807 local terms energy: -190.944351 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. 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: -865.920007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.920007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.642521 (E_RNA) where: Base-Base interactions energy: -617.730 where: short stacking energy: -245.869 Base-Backbone interact. energy: -0.783 local terms energy: -248.130132 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -73.393 Dist. restrs. and SS energy: 0.723 (S_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: 247 Temperature: 0.950000 Total energy: -819.924130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.924130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.346881 (E_RNA) where: Base-Base interactions energy: -569.781 where: short stacking energy: -237.373 Base-Backbone interact. energy: -1.409 local terms energy: -249.157089 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -70.151 Dist. restrs. and SS energy: 0.423 (S_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: 247 Temperature: 1.000000 Total energy: -839.949541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.949541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.259339 (E_RNA) where: Base-Base interactions energy: -597.067 where: short stacking energy: -241.790 Base-Backbone interact. energy: -0.524 local terms energy: -242.667684 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -65.479 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. 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: -780.519146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.519146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.742287 (E_RNA) where: Base-Base interactions energy: -545.316 where: short stacking energy: -227.062 Base-Backbone interact. energy: -0.525 local terms energy: -234.901054 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -58.054 Dist. restrs. and SS energy: 0.223 (S_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: 247 Temperature: 1.100000 Total energy: -757.365243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.365243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.217886 (E_RNA) where: Base-Base interactions energy: -523.278 where: short stacking energy: -227.526 Base-Backbone interact. energy: -0.052 local terms energy: -238.887806 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -69.648 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -758.745935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.745935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.209102 (E_RNA) where: Base-Base interactions energy: -519.928 where: short stacking energy: -230.869 Base-Backbone interact. energy: -0.595 local terms energy: -238.686032 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -61.836 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -695.034198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.034198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.712784 (E_RNA) where: Base-Base interactions energy: -481.269 where: short stacking energy: -197.510 Base-Backbone interact. energy: -0.858 local terms energy: -213.586298 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.679 (S_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: 247 Temperature: 1.250000 Total energy: -713.010159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.010159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.721027 (E_RNA) where: Base-Base interactions energy: -509.864 where: short stacking energy: -202.161 Base-Backbone interact. energy: -0.741 local terms energy: -203.115542 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -681.020054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.020054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.850839 (E_RNA) where: Base-Base interactions energy: -486.120 where: short stacking energy: -188.542 Base-Backbone interact. energy: -1.736 local terms energy: -193.994858 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -604.054435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.054435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.210289 (E_RNA) where: Base-Base interactions energy: -416.924 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.096 local terms energy: -191.190039 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -873.187072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.187072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.918109 (E_RNA) where: Base-Base interactions energy: -616.314 where: short stacking energy: -242.280 Base-Backbone interact. energy: -1.338 local terms energy: -256.265890 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: 0.731 (S_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: 248 Temperature: 0.950000 Total energy: -837.779175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.779175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.324865 (E_RNA) where: Base-Base interactions energy: -577.945 where: short stacking energy: -246.950 Base-Backbone interact. energy: -0.649 local terms energy: -259.731218 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -73.919 Dist. restrs. and SS energy: 0.546 (S_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: 248 Temperature: 1.000000 Total energy: -836.127648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.127648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.464601 (E_RNA) where: Base-Base interactions energy: -601.584 where: short stacking energy: -235.221 Base-Backbone interact. energy: -1.469 local terms energy: -233.412056 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. 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: -780.293543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.293543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.568987 (E_RNA) where: Base-Base interactions energy: -540.527 where: short stacking energy: -222.040 Base-Backbone interact. energy: -1.925 local terms energy: -238.116559 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -774.960652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.960652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.245713 (E_RNA) where: Base-Base interactions energy: -546.650 where: short stacking energy: -222.276 Base-Backbone interact. energy: -0.932 local terms energy: -227.663858 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 0.285 (S_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: 248 Temperature: 1.150000 Total energy: -742.116224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.116224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.755720 (E_RNA) where: Base-Base interactions energy: -517.189 where: short stacking energy: -234.627 Base-Backbone interact. energy: 0.583 local terms energy: -229.149135 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -62.615 Dist. restrs. and SS energy: 3.639 (S_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: 248 Temperature: 1.200000 Total energy: -717.327185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.327185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.005274 (E_RNA) where: Base-Base interactions energy: -479.263 where: short stacking energy: -196.363 Base-Backbone interact. energy: -1.710 local terms energy: -237.032160 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -688.445979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.445979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.175480 (E_RNA) where: Base-Base interactions energy: -485.659 where: short stacking energy: -190.454 Base-Backbone interact. energy: -2.256 local terms energy: -201.260707 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -650.236811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.236811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.991769 (E_RNA) where: Base-Base interactions energy: -461.380 where: short stacking energy: -182.265 Base-Backbone interact. energy: -2.105 local terms energy: -187.506753 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -620.928016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.928016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.812813 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -158.938 Base-Backbone interact. energy: -1.027 local terms energy: -188.201299 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -891.447322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.447322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.859355 (E_RNA) where: Base-Base interactions energy: -631.112 where: short stacking energy: -242.616 Base-Backbone interact. energy: -1.231 local terms energy: -259.516396 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -69.186 Dist. restrs. and SS energy: 0.412 (S_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: 249 Temperature: 0.950000 Total energy: -837.304322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.304322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.708845 (E_RNA) where: Base-Base interactions energy: -575.595 where: short stacking energy: -250.404 Base-Backbone interact. energy: 1.471 local terms energy: -263.584668 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -74.656 Dist. restrs. and SS energy: 0.405 (S_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: 249 Temperature: 1.000000 Total energy: -856.583416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.583416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.859604 (E_RNA) where: Base-Base interactions energy: -598.772 where: short stacking energy: -241.067 Base-Backbone interact. energy: -0.629 local terms energy: -257.459297 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -58.732 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -66.460 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -794.484764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.484764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.769466 (E_RNA) where: Base-Base interactions energy: -560.373 where: short stacking energy: -246.816 Base-Backbone interact. energy: -0.147 local terms energy: -234.249425 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -67.935 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. 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: -780.357680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.357680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.099791 (E_RNA) where: Base-Base interactions energy: -544.710 where: short stacking energy: -236.950 Base-Backbone interact. energy: -2.823 local terms energy: -233.567174 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -61.736 Dist. restrs. and SS energy: 0.742 (S_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: 249 Temperature: 1.150000 Total energy: -748.357359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.357359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.925077 (E_RNA) where: Base-Base interactions energy: -530.814 where: short stacking energy: -228.557 Base-Backbone interact. energy: -0.594 local terms energy: -217.517832 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -66.119 Dist. restrs. and SS energy: 0.568 (S_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: 249 Temperature: 1.200000 Total energy: -698.936987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.936987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.835172 (E_RNA) where: Base-Base interactions energy: -492.509 where: short stacking energy: -209.270 Base-Backbone interact. energy: -0.169 local terms energy: -211.156450 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -685.645727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.645727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.292789 (E_RNA) where: Base-Base interactions energy: -486.762 where: short stacking energy: -200.798 Base-Backbone interact. energy: 1.423 local terms energy: -200.954066 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -676.968416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.968416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.301817 (E_RNA) where: Base-Base interactions energy: -479.782 where: short stacking energy: -192.143 Base-Backbone interact. energy: 0.336 local terms energy: -197.855449 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -55.628 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -620.694167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.694167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.471403 (E_RNA) where: Base-Base interactions energy: -457.865 where: short stacking energy: -192.052 Base-Backbone interact. energy: -1.487 local terms energy: -162.118999 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. 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: -870.255383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.255383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.460406 (E_RNA) where: Base-Base interactions energy: -602.043 where: short stacking energy: -229.135 Base-Backbone interact. energy: -1.750 local terms energy: -266.667196 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -72.298 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -848.524135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.524135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.092160 (E_RNA) where: Base-Base interactions energy: -605.976 where: short stacking energy: -244.106 Base-Backbone interact. energy: -0.687 local terms energy: -242.429406 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -70.722 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -795.673737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.673737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.852999 (E_RNA) where: Base-Base interactions energy: -554.676 where: short stacking energy: -239.735 Base-Backbone interact. energy: -1.156 local terms energy: -240.020854 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -71.784 Dist. restrs. and SS energy: 0.179 (S_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: 250 Temperature: 1.050000 Total energy: -821.295685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.295685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.424124 (E_RNA) where: Base-Base interactions energy: -583.352 where: short stacking energy: -236.460 Base-Backbone interact. energy: -0.919 local terms energy: -237.153485 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -67.924 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. 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: -769.162320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.162320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.787633 (E_RNA) where: Base-Base interactions energy: -519.684 where: short stacking energy: -217.763 Base-Backbone interact. energy: 2.339 local terms energy: -252.442830 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -68.279 Dist. restrs. and SS energy: 0.625 (S_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: 250 Temperature: 1.150000 Total energy: -771.810740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.810740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.095773 (E_RNA) where: Base-Base interactions energy: -534.731 where: short stacking energy: -208.645 Base-Backbone interact. energy: -1.565 local terms energy: -235.799722 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -69.551 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -697.169239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.169239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.088138 (E_RNA) where: Base-Base interactions energy: -483.522 where: short stacking energy: -179.454 Base-Backbone interact. energy: -1.488 local terms energy: -213.078712 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.919 (S_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: 250 Temperature: 1.250000 Total energy: -680.069794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.069794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.515858 (E_RNA) where: Base-Base interactions energy: -475.815 where: short stacking energy: -196.588 Base-Backbone interact. energy: -1.518 local terms energy: -208.182487 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -651.543630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.543630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.006901 (E_RNA) where: Base-Base interactions energy: -466.353 where: short stacking energy: -174.175 Base-Backbone interact. energy: -1.297 local terms energy: -184.356792 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -637.169286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.169286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.612581 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -176.592 Base-Backbone interact. energy: -0.720 local terms energy: -198.945830 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. 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: -870.285537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.285537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.436709 (E_RNA) where: Base-Base interactions energy: -607.760 where: short stacking energy: -250.325 Base-Backbone interact. energy: 0.683 local terms energy: -264.359525 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -73.464 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -842.099409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.099409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.401458 (E_RNA) where: Base-Base interactions energy: -587.874 where: short stacking energy: -250.456 Base-Backbone interact. energy: 1.390 local terms energy: -255.917744 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -70.475 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -797.629388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.629388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.982330 (E_RNA) where: Base-Base interactions energy: -548.497 where: short stacking energy: -246.939 Base-Backbone interact. energy: 0.735 local terms energy: -250.220380 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -69.611 Dist. restrs. and SS energy: 0.353 (S_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: 251 Temperature: 1.050000 Total energy: -815.055749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.055749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.298854 (E_RNA) where: Base-Base interactions energy: -585.426 where: short stacking energy: -234.310 Base-Backbone interact. energy: -0.989 local terms energy: -228.884196 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -69.701 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. 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: -776.078187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.078187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.895953 (E_RNA) where: Base-Base interactions energy: -525.502 where: short stacking energy: -209.895 Base-Backbone interact. energy: -0.885 local terms energy: -250.509545 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: 0.818 (S_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: 251 Temperature: 1.150000 Total energy: -755.066216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.066216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.599938 (E_RNA) where: Base-Base interactions energy: -544.218 where: short stacking energy: -223.710 Base-Backbone interact. energy: 0.409 local terms energy: -211.790808 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -65.932 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -726.415859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.415859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.798075 (E_RNA) where: Base-Base interactions energy: -522.433 where: short stacking energy: -197.462 Base-Backbone interact. energy: -1.493 local terms energy: -202.872233 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -55.119 Dist. restrs. and SS energy: 0.382 (S_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: 251 Temperature: 1.250000 Total energy: -671.057137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.057137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.396209 (E_RNA) where: Base-Base interactions energy: -471.738 where: short stacking energy: -192.516 Base-Backbone interact. energy: -0.226 local terms energy: -199.432701 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.339 (S_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: -663.944591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.944591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.592643 (E_RNA) where: Base-Base interactions energy: -472.970 where: short stacking energy: -193.754 Base-Backbone interact. energy: 0.899 local terms energy: -196.521821 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -54.458 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -632.806357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.806357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.434221 (E_RNA) where: Base-Base interactions energy: -444.534 where: short stacking energy: -182.484 Base-Backbone interact. energy: -0.059 local terms energy: -188.841938 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. 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: -860.531538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.531538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.709278 (E_RNA) where: Base-Base interactions energy: -603.994 where: short stacking energy: -241.800 Base-Backbone interact. energy: -1.220 local terms energy: -255.495522 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -66.726 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -837.081136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.081136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.417771 (E_RNA) where: Base-Base interactions energy: -590.103 where: short stacking energy: -254.549 Base-Backbone interact. energy: -0.762 local terms energy: -246.551985 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -66.935 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -796.362054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.362054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.019520 (E_RNA) where: Base-Base interactions energy: -548.762 where: short stacking energy: -222.953 Base-Backbone interact. energy: -0.943 local terms energy: -247.313863 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -66.156 Dist. restrs. and SS energy: 0.657 (S_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: 252 Temperature: 1.050000 Total energy: -828.217150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.217150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.968698 (E_RNA) where: Base-Base interactions energy: -588.237 where: short stacking energy: -235.632 Base-Backbone interact. energy: -0.191 local terms energy: -240.540717 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -63.436 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. 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: -774.407726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.407726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.392274 (E_RNA) where: Base-Base interactions energy: -544.282 where: short stacking energy: -220.511 Base-Backbone interact. energy: -0.637 local terms energy: -230.473270 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -61.549 Dist. restrs. and SS energy: 0.985 (S_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: 252 Temperature: 1.150000 Total energy: -757.333428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.333428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.840841 (E_RNA) where: Base-Base interactions energy: -551.981 where: short stacking energy: -229.697 Base-Backbone interact. energy: 1.722 local terms energy: -207.582475 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -62.285 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -717.539206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.539206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.980086 (E_RNA) where: Base-Base interactions energy: -509.527 where: short stacking energy: -198.538 Base-Backbone interact. energy: -0.837 local terms energy: -207.615776 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -56.224 Dist. restrs. and SS energy: 0.441 (S_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: 252 Temperature: 1.250000 Total energy: -685.151562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.151562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.875961 (E_RNA) where: Base-Base interactions energy: -480.162 where: short stacking energy: -204.319 Base-Backbone interact. energy: -0.739 local terms energy: -204.974495 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.724 (S_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: -670.961260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.961260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.427941 (E_RNA) where: Base-Base interactions energy: -457.655 where: short stacking energy: -191.626 Base-Backbone interact. energy: -0.164 local terms energy: -218.608538 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -613.675138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.675138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.164304 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -180.348 Base-Backbone interact. energy: -0.302 local terms energy: -168.806113 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. 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: -852.743385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.743385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.825818 (E_RNA) where: Base-Base interactions energy: -586.258 where: short stacking energy: -251.635 Base-Backbone interact. energy: -0.588 local terms energy: -266.980227 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -70.905 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -849.190807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.190807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.336383 (E_RNA) where: Base-Base interactions energy: -593.088 where: short stacking energy: -241.844 Base-Backbone interact. energy: 2.414 local terms energy: -258.661755 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -68.184 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -791.838697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.838697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.263929 (E_RNA) where: Base-Base interactions energy: -549.228 where: short stacking energy: -224.203 Base-Backbone interact. energy: -0.923 local terms energy: -242.112950 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -826.696219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.696219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.251320 (E_RNA) where: Base-Base interactions energy: -583.013 where: short stacking energy: -233.294 Base-Backbone interact. energy: 3.661 local terms energy: -247.899565 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -61.623 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. 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: -763.900370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.900370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.839607 (E_RNA) where: Base-Base interactions energy: -518.685 where: short stacking energy: -214.882 Base-Backbone interact. energy: -2.506 local terms energy: -243.648487 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -770.591390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.591390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.196989 (E_RNA) where: Base-Base interactions energy: -555.066 where: short stacking energy: -219.189 Base-Backbone interact. energy: -0.720 local terms energy: -215.410778 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -743.277859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.277859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.864348 (E_RNA) where: Base-Base interactions energy: -518.375 where: short stacking energy: -217.302 Base-Backbone interact. energy: 0.240 local terms energy: -225.729118 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 0.586 (S_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: 253 Temperature: 1.250000 Total energy: -664.901709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.901709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.302502 (E_RNA) where: Base-Base interactions energy: -468.266 where: short stacking energy: -181.537 Base-Backbone interact. energy: -2.033 local terms energy: -201.003900 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -663.443731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.443731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.882631 (E_RNA) where: Base-Base interactions energy: -466.947 where: short stacking energy: -199.182 Base-Backbone interact. energy: -0.894 local terms energy: -197.041175 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -644.081472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.081472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.238048 (E_RNA) where: Base-Base interactions energy: -450.249 where: short stacking energy: -199.756 Base-Backbone interact. energy: -0.947 local terms energy: -194.042322 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 1.157 (S_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: 254 Temperature: 0.900000 Total energy: -861.222498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.222498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.653558 (E_RNA) where: Base-Base interactions energy: -606.407 where: short stacking energy: -270.466 Base-Backbone interact. energy: 0.298 local terms energy: -255.544220 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -72.660 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -857.420148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.420148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.979877 (E_RNA) where: Base-Base interactions energy: -606.072 where: short stacking energy: -258.380 Base-Backbone interact. energy: -1.031 local terms energy: -250.877469 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 0.560 (S_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: 254 Temperature: 1.000000 Total energy: -846.582578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.582578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.022550 (E_RNA) where: Base-Base interactions energy: -606.189 where: short stacking energy: -239.130 Base-Backbone interact. energy: -0.220 local terms energy: -240.613642 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -61.557 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -783.315569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.315569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.981319 (E_RNA) where: Base-Base interactions energy: -539.947 where: short stacking energy: -230.520 Base-Backbone interact. energy: -0.348 local terms energy: -243.686318 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: 0.666 (S_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: 254 Temperature: 1.100000 Total energy: -786.269921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.269921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.255505 (E_RNA) where: Base-Base interactions energy: -568.355 where: short stacking energy: -237.187 Base-Backbone interact. energy: -0.364 local terms energy: -218.536234 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -719.343407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.343407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.840516 (E_RNA) where: Base-Base interactions energy: -511.052 where: short stacking energy: -207.164 Base-Backbone interact. energy: -0.955 local terms energy: -207.833509 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -697.464056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.464056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.242933 (E_RNA) where: Base-Base interactions energy: -490.134 where: short stacking energy: -216.870 Base-Backbone interact. energy: 0.130 local terms energy: -208.239013 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: 0.779 (S_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: 254 Temperature: 1.250000 Total energy: -674.885190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.885190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.745888 (E_RNA) where: Base-Base interactions energy: -471.071 where: short stacking energy: -187.315 Base-Backbone interact. energy: -1.393 local terms energy: -207.282380 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -660.389533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.389533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.294295 (E_RNA) where: Base-Base interactions energy: -468.474 where: short stacking energy: -182.428 Base-Backbone interact. energy: -0.941 local terms energy: -191.878952 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -649.532579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.532579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.277673 (E_RNA) where: Base-Base interactions energy: -460.307 where: short stacking energy: -188.923 Base-Backbone interact. energy: -2.531 local terms energy: -187.439431 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.745 (S_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: 255 Temperature: 0.900000 Total energy: -852.765112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.765112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.257252 (E_RNA) where: Base-Base interactions energy: -592.073 where: short stacking energy: -261.920 Base-Backbone interact. energy: -0.091 local terms energy: -261.093951 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -71.533 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -846.114845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.114845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.806601 (E_RNA) where: Base-Base interactions energy: -593.484 where: short stacking energy: -247.344 Base-Backbone interact. energy: -0.617 local terms energy: -252.705729 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -850.168634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.168634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.750033 (E_RNA) where: Base-Base interactions energy: -595.722 where: short stacking energy: -236.540 Base-Backbone interact. energy: -0.781 local terms energy: -254.246089 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -70.355 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -788.923675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.923675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.283370 (E_RNA) where: Base-Base interactions energy: -546.251 where: short stacking energy: -241.872 Base-Backbone interact. energy: -0.768 local terms energy: -242.264880 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -65.996 Dist. restrs. and SS energy: 0.360 (S_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: 255 Temperature: 1.100000 Total energy: -791.661254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.661254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.232039 (E_RNA) where: Base-Base interactions energy: -542.057 where: short stacking energy: -217.371 Base-Backbone interact. energy: -1.277 local terms energy: -248.898073 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -63.497 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -742.665987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.665987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.629939 (E_RNA) where: Base-Base interactions energy: -524.261 where: short stacking energy: -208.576 Base-Backbone interact. energy: -0.732 local terms energy: -218.637426 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -726.329136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.329136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.138267 (E_RNA) where: Base-Base interactions energy: -510.234 where: short stacking energy: -214.301 Base-Backbone interact. energy: -0.755 local terms energy: -216.149798 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -59.918 Dist. restrs. and SS energy: 0.809 (S_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: 255 Temperature: 1.250000 Total energy: -698.223972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.223972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.716126 (E_RNA) where: Base-Base interactions energy: -493.951 where: short stacking energy: -184.881 Base-Backbone interact. energy: -0.055 local terms energy: -209.710231 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -671.906757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.906757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.348684 (E_RNA) where: Base-Base interactions energy: -473.381 where: short stacking energy: -188.188 Base-Backbone interact. energy: -1.191 local terms energy: -197.777296 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -653.885307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.885307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.656360 (E_RNA) where: Base-Base interactions energy: -478.531 where: short stacking energy: -205.008 Base-Backbone interact. energy: -1.019 local terms energy: -176.106659 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -867.488948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.488948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.720620 (E_RNA) where: Base-Base interactions energy: -620.328 where: short stacking energy: -256.087 Base-Backbone interact. energy: -1.263 local terms energy: -246.129752 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -67.073 Dist. restrs. and SS energy: 0.232 (S_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: 256 Temperature: 0.950000 Total energy: -829.547476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.547476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.289541 (E_RNA) where: Base-Base interactions energy: -575.461 where: short stacking energy: -244.016 Base-Backbone interact. energy: -0.983 local terms energy: -253.845590 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -73.119 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -813.227136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.227136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.602690 (E_RNA) where: Base-Base interactions energy: -566.861 where: short stacking energy: -236.335 Base-Backbone interact. energy: 0.904 local terms energy: -247.645259 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -68.015 Dist. restrs. and SS energy: 0.376 (S_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: 256 Temperature: 1.050000 Total energy: -837.302575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.302575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.720709 (E_RNA) where: Base-Base interactions energy: -600.321 where: short stacking energy: -220.141 Base-Backbone interact. energy: -0.668 local terms energy: -236.731451 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. 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: -774.008075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.008075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.448849 (E_RNA) where: Base-Base interactions energy: -538.536 where: short stacking energy: -230.159 Base-Backbone interact. energy: -0.535 local terms energy: -235.377857 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -66.206 Dist. restrs. and SS energy: 0.441 (S_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: 256 Temperature: 1.150000 Total energy: -756.804630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.804630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.496895 (E_RNA) where: Base-Base interactions energy: -523.275 where: short stacking energy: -220.239 Base-Backbone interact. energy: -0.278 local terms energy: -233.944342 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -750.894901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.894901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.765097 (E_RNA) where: Base-Base interactions energy: -524.084 where: short stacking energy: -217.363 Base-Backbone interact. energy: -0.803 local terms energy: -226.878258 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: 0.870 (S_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: 256 Temperature: 1.250000 Total energy: -727.592839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.592839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.102729 (E_RNA) where: Base-Base interactions energy: -505.717 where: short stacking energy: -198.696 Base-Backbone interact. energy: 3.893 local terms energy: -231.278242 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -63.007 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -646.160207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.160207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.481371 (E_RNA) where: Base-Base interactions energy: -459.938 where: short stacking energy: -203.106 Base-Backbone interact. energy: -0.845 local terms energy: -188.698245 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -656.142735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.142735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.857183 (E_RNA) where: Base-Base interactions energy: -469.806 where: short stacking energy: -181.558 Base-Backbone interact. energy: -1.152 local terms energy: -185.898999 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -881.163151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.163151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.427975 (E_RNA) where: Base-Base interactions energy: -626.054 where: short stacking energy: -256.501 Base-Backbone interact. energy: 2.614 local terms energy: -257.987744 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -69.122 Dist. restrs. and SS energy: 0.265 (S_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: 257 Temperature: 0.950000 Total energy: -832.592332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.592332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.976492 (E_RNA) where: Base-Base interactions energy: -571.206 where: short stacking energy: -247.206 Base-Backbone interact. energy: -1.054 local terms energy: -260.716298 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -74.197 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -805.999458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.999458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.489203 (E_RNA) where: Base-Base interactions energy: -552.986 where: short stacking energy: -251.009 Base-Backbone interact. energy: -2.744 local terms energy: -250.759252 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 0.490 (S_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: 257 Temperature: 1.050000 Total energy: -824.469364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.469364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.023162 (E_RNA) where: Base-Base interactions energy: -575.613 where: short stacking energy: -245.525 Base-Backbone interact. energy: 0.065 local terms energy: -249.475283 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -65.245 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. 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: -785.397801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.397801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.587291 (E_RNA) where: Base-Base interactions energy: -540.535 where: short stacking energy: -238.431 Base-Backbone interact. energy: -1.560 local terms energy: -244.492530 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -64.161 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -733.363766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.363766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.864301 (E_RNA) where: Base-Base interactions energy: -519.556 where: short stacking energy: -216.446 Base-Backbone interact. energy: 3.457 local terms energy: -217.764909 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -715.574814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.574814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.378927 (E_RNA) where: Base-Base interactions energy: -500.741 where: short stacking energy: -201.156 Base-Backbone interact. energy: 0.342 local terms energy: -215.980545 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -59.694 Dist. restrs. and SS energy: 0.804 (S_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: 257 Temperature: 1.250000 Total energy: -698.913499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.913499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.350661 (E_RNA) where: Base-Base interactions energy: -490.193 where: short stacking energy: -206.680 Base-Backbone interact. energy: 1.169 local terms energy: -215.326724 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -59.525 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -635.811482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.811482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.836250 (E_RNA) where: Base-Base interactions energy: -445.782 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.552 local terms energy: -190.502922 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -650.987401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.987401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.541252 (E_RNA) where: Base-Base interactions energy: -446.941 where: short stacking energy: -178.249 Base-Backbone interact. energy: -1.777 local terms energy: -202.822593 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -864.868553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.868553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.126857 (E_RNA) where: Base-Base interactions energy: -613.853 where: short stacking energy: -245.930 Base-Backbone interact. energy: 1.519 local terms energy: -252.792884 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: 0.258 (S_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: 258 Temperature: 0.950000 Total energy: -852.244611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.244611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.590153 (E_RNA) where: Base-Base interactions energy: -592.943 where: short stacking energy: -243.275 Base-Backbone interact. energy: 1.881 local terms energy: -261.528210 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -64.481 Dist. restrs. and SS energy: 0.346 (S_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: 258 Temperature: 1.000000 Total energy: -825.607713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.607713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.001675 (E_RNA) where: Base-Base interactions energy: -572.583 where: short stacking energy: -240.003 Base-Backbone interact. energy: -1.429 local terms energy: -251.989592 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -780.599028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.599028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.052252 (E_RNA) where: Base-Base interactions energy: -534.075 where: short stacking energy: -235.948 Base-Backbone interact. energy: -0.382 local terms energy: -246.594937 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 0.453 (S_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: 258 Temperature: 1.100000 Total energy: -785.713347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.713347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.314404 (E_RNA) where: Base-Base interactions energy: -542.147 where: short stacking energy: -215.207 Base-Backbone interact. energy: 1.414 local terms energy: -246.581348 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -734.200820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.200820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.985787 (E_RNA) where: Base-Base interactions energy: -509.357 where: short stacking energy: -204.472 Base-Backbone interact. energy: -1.088 local terms energy: -224.540728 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -734.774597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.774597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.318510 (E_RNA) where: Base-Base interactions energy: -523.535 where: short stacking energy: -223.772 Base-Backbone interact. energy: -1.113 local terms energy: -210.670467 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 0.544 (S_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: 258 Temperature: 1.250000 Total energy: -704.051118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.051118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.592930 (E_RNA) where: Base-Base interactions energy: -493.641 where: short stacking energy: -223.779 Base-Backbone interact. energy: 1.147 local terms energy: -218.098969 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -60.390 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -675.804972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.804972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.366040 (E_RNA) where: Base-Base interactions energy: -473.082 where: short stacking energy: -184.407 Base-Backbone interact. energy: -0.774 local terms energy: -202.510075 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -635.941259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.941259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.045781 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -174.245 Base-Backbone interact. energy: -0.490 local terms energy: -199.616864 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -880.680059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.680059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.238482 (E_RNA) where: Base-Base interactions energy: -618.455 where: short stacking energy: -246.151 Base-Backbone interact. energy: -1.154 local terms energy: -261.629614 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -72.169 Dist. restrs. and SS energy: 0.558 (S_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: 259 Temperature: 0.950000 Total energy: -848.914413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.914413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.195772 (E_RNA) where: Base-Base interactions energy: -597.572 where: short stacking energy: -241.170 Base-Backbone interact. energy: -0.507 local terms energy: -251.116308 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -62.545 Dist. restrs. and SS energy: 0.281 (S_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: 259 Temperature: 1.000000 Total energy: -827.028512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.028512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.172921 (E_RNA) where: Base-Base interactions energy: -581.412 where: short stacking energy: -235.705 Base-Backbone interact. energy: -0.304 local terms energy: -246.457130 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -63.815 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -801.887357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.887357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.951163 (E_RNA) where: Base-Base interactions energy: -563.740 where: short stacking energy: -226.003 Base-Backbone interact. energy: -0.567 local terms energy: -238.644018 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -753.256164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.256164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.369062 (E_RNA) where: Base-Base interactions energy: -533.594 where: short stacking energy: -221.380 Base-Backbone interact. energy: -0.617 local terms energy: -219.158334 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.113 (S_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: 259 Temperature: 1.150000 Total energy: -732.648319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.648319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.794422 (E_RNA) where: Base-Base interactions energy: -513.961 where: short stacking energy: -216.040 Base-Backbone interact. energy: -0.804 local terms energy: -219.030078 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -692.564053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.564053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.979666 (E_RNA) where: Base-Base interactions energy: -501.652 where: short stacking energy: -200.800 Base-Backbone interact. energy: -0.685 local terms energy: -190.643564 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.416 (S_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: 259 Temperature: 1.250000 Total energy: -689.743713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.743713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.388679 (E_RNA) where: Base-Base interactions energy: -478.088 where: short stacking energy: -200.682 Base-Backbone interact. energy: -0.404 local terms energy: -211.896036 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -56.014 Dist. restrs. and SS energy: 0.645 (S_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: -662.443411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.443411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.112538 (E_RNA) where: Base-Base interactions energy: -463.183 where: short stacking energy: -186.737 Base-Backbone interact. energy: -0.430 local terms energy: -203.499834 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -614.187818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.187818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.080630 (E_RNA) where: Base-Base interactions energy: -422.610 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.828 local terms energy: -191.642820 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -890.855249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.855249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.710643 (E_RNA) where: Base-Base interactions energy: -632.097 where: short stacking energy: -253.479 Base-Backbone interact. energy: 1.305 local terms energy: -260.918535 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -70.042 Dist. restrs. and SS energy: 0.855 (S_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: 260 Temperature: 0.950000 Total energy: -852.767051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.767051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.957275 (E_RNA) where: Base-Base interactions energy: -605.510 where: short stacking energy: -225.124 Base-Backbone interact. energy: 7.606 local terms energy: -255.053370 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -63.093 Dist. restrs. and SS energy: 0.190 (S_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: 260 Temperature: 1.000000 Total energy: -828.026076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.026076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.320155 (E_RNA) where: Base-Base interactions energy: -582.603 where: short stacking energy: -237.963 Base-Backbone interact. energy: -1.589 local terms energy: -244.127589 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -66.411 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -797.351032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.351032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.859540 (E_RNA) where: Base-Base interactions energy: -557.548 where: short stacking energy: -246.243 Base-Backbone interact. energy: -1.031 local terms energy: -239.279848 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -60.496 Dist. restrs. and SS energy: 0.509 (S_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: 260 Temperature: 1.100000 Total energy: -785.093600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.093600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.535065 (E_RNA) where: Base-Base interactions energy: -556.064 where: short stacking energy: -231.604 Base-Backbone interact. energy: -0.299 local terms energy: -229.172707 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -64.554 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -738.543217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.543217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.214822 (E_RNA) where: Base-Base interactions energy: -531.586 where: short stacking energy: -214.253 Base-Backbone interact. energy: -0.175 local terms energy: -207.454027 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.672 (S_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: 260 Temperature: 1.200000 Total energy: -695.683861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.683861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.462014 (E_RNA) where: Base-Base interactions energy: -504.519 where: short stacking energy: -212.493 Base-Backbone interact. energy: -1.433 local terms energy: -190.510603 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.778 (S_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: 260 Temperature: 1.250000 Total energy: -648.275975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.275975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.528481 (E_RNA) where: Base-Base interactions energy: -443.172 where: short stacking energy: -179.575 Base-Backbone interact. energy: -0.417 local terms energy: -205.939449 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 1.253 (S_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: -678.142075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.142075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.899345 (E_RNA) where: Base-Base interactions energy: -464.188 where: short stacking energy: -199.345 Base-Backbone interact. energy: -2.589 local terms energy: -216.122369 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -613.015628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.015628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.835898 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.344 local terms energy: -170.498580 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -888.244106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.244106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.461469 (E_RNA) where: Base-Base interactions energy: -615.432 where: short stacking energy: -248.900 Base-Backbone interact. energy: 0.220 local terms energy: -273.249420 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: 0.217 (S_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: 261 Temperature: 0.950000 Total energy: -845.067912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.067912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.962745 (E_RNA) where: Base-Base interactions energy: -585.556 where: short stacking energy: -228.044 Base-Backbone interact. energy: -1.480 local terms energy: -258.926237 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: 0.895 (S_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: 261 Temperature: 1.000000 Total energy: -837.145386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.145386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.078455 (E_RNA) where: Base-Base interactions energy: -591.291 where: short stacking energy: -236.944 Base-Backbone interact. energy: 0.036 local terms energy: -246.824236 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -64.928 Dist. restrs. and SS energy: 0.933 (S_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: 261 Temperature: 1.050000 Total energy: -820.310833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.310833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.565854 (E_RNA) where: Base-Base interactions energy: -582.201 where: short stacking energy: -231.586 Base-Backbone interact. energy: -0.702 local terms energy: -237.662018 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: 0.255 (S_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: 261 Temperature: 1.100000 Total energy: -766.913148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.913148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.186603 (E_RNA) where: Base-Base interactions energy: -545.779 where: short stacking energy: -205.558 Base-Backbone interact. energy: 1.426 local terms energy: -222.833476 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -57.622 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -736.636681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.636681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.389201 (E_RNA) where: Base-Base interactions energy: -509.779 where: short stacking energy: -194.829 Base-Backbone interact. energy: -1.378 local terms energy: -226.231808 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -62.646 Dist. restrs. and SS energy: 0.753 (S_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: 261 Temperature: 1.200000 Total energy: -684.944406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.944406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.660160 (E_RNA) where: Base-Base interactions energy: -472.871 where: short stacking energy: -206.400 Base-Backbone interact. energy: -1.748 local terms energy: -211.040599 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.716 (S_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: -694.135192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.135192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.413597 (E_RNA) where: Base-Base interactions energy: -476.799 where: short stacking energy: -183.856 Base-Backbone interact. energy: -1.942 local terms energy: -220.673215 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -636.498840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.498840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.784883 (E_RNA) where: Base-Base interactions energy: -444.684 where: short stacking energy: -184.181 Base-Backbone interact. energy: 0.412 local terms energy: -196.513147 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -649.237335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.237335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.609062 (E_RNA) where: Base-Base interactions energy: -464.577 where: short stacking energy: -168.714 Base-Backbone interact. energy: -1.413 local terms energy: -183.619670 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -884.089063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.089063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.257406 (E_RNA) where: Base-Base interactions energy: -627.144 where: short stacking energy: -250.611 Base-Backbone interact. energy: -0.387 local terms energy: -256.726432 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -68.530 Dist. restrs. and SS energy: 0.168 (S_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: 262 Temperature: 0.950000 Total energy: -845.801351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.801351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.032488 (E_RNA) where: Base-Base interactions energy: -598.077 where: short stacking energy: -245.261 Base-Backbone interact. energy: 0.248 local terms energy: -248.203486 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: 0.231 (S_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: 262 Temperature: 1.000000 Total energy: -850.313959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.313959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.964758 (E_RNA) where: Base-Base interactions energy: -594.204 where: short stacking energy: -234.063 Base-Backbone interact. energy: -0.946 local terms energy: -255.815330 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -65.202 Dist. restrs. and SS energy: 0.651 (S_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: 262 Temperature: 1.050000 Total energy: -811.656532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.656532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.416961 (E_RNA) where: Base-Base interactions energy: -574.221 where: short stacking energy: -232.340 Base-Backbone interact. energy: 0.133 local terms energy: -238.328501 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -66.340 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -790.507768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.507768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.008623 (E_RNA) where: Base-Base interactions energy: -558.952 where: short stacking energy: -234.479 Base-Backbone interact. energy: 1.765 local terms energy: -233.821453 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -748.902837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.902837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.183447 (E_RNA) where: Base-Base interactions energy: -514.326 where: short stacking energy: -213.667 Base-Backbone interact. energy: -1.172 local terms energy: -234.685041 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -60.239 Dist. restrs. and SS energy: 1.281 (S_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: 262 Temperature: 1.200000 Total energy: -736.256220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.256220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.182864 (E_RNA) where: Base-Base interactions energy: -512.785 where: short stacking energy: -202.439 Base-Backbone interact. energy: -1.755 local terms energy: -227.643680 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -695.012779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.012779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.272834 (E_RNA) where: Base-Base interactions energy: -481.549 where: short stacking energy: -200.112 Base-Backbone interact. energy: 0.485 local terms energy: -214.208609 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -53.539 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -632.118733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.118733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.985140 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -184.836 Base-Backbone interact. energy: -0.813 local terms energy: -194.998211 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -604.529389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.529389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.336243 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -179.471 Base-Backbone interact. energy: -1.210 local terms energy: -175.735570 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -874.792102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.792102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.360783 (E_RNA) where: Base-Base interactions energy: -615.896 where: short stacking energy: -262.500 Base-Backbone interact. energy: 0.809 local terms energy: -260.273235 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: 0.569 (S_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: 263 Temperature: 0.950000 Total energy: -865.583847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.583847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.658140 (E_RNA) where: Base-Base interactions energy: -622.672 where: short stacking energy: -267.973 Base-Backbone interact. energy: -0.688 local terms energy: -242.298399 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -74.265 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -844.012529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.012529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.302334 (E_RNA) where: Base-Base interactions energy: -597.137 where: short stacking energy: -244.778 Base-Backbone interact. energy: -0.095 local terms energy: -247.070668 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -67.935 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -803.369743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.369743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.888793 (E_RNA) where: Base-Base interactions energy: -559.069 where: short stacking energy: -239.427 Base-Backbone interact. energy: -0.989 local terms energy: -243.831205 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: 0.519 (S_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: 263 Temperature: 1.100000 Total energy: -802.132969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.132969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.683773 (E_RNA) where: Base-Base interactions energy: -573.182 where: short stacking energy: -223.049 Base-Backbone interact. energy: -0.901 local terms energy: -228.600703 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -57.916 Dist. restrs. and SS energy: 0.551 (S_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: 263 Temperature: 1.150000 Total energy: -744.512991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.512991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.558817 (E_RNA) where: Base-Base interactions energy: -524.568 where: short stacking energy: -216.742 Base-Backbone interact. energy: -1.192 local terms energy: -223.798588 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -64.829 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -704.309110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.309110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.165665 (E_RNA) where: Base-Base interactions energy: -483.343 where: short stacking energy: -206.927 Base-Backbone interact. energy: -0.218 local terms energy: -221.604881 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -62.439 Dist. restrs. and SS energy: 0.857 (S_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: 263 Temperature: 1.250000 Total energy: -710.455739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.455739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.843596 (E_RNA) where: Base-Base interactions energy: -491.916 where: short stacking energy: -201.031 Base-Backbone interact. energy: -1.123 local terms energy: -217.804866 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -59.181 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -691.845277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.845277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.186424 (E_RNA) where: Base-Base interactions energy: -494.815 where: short stacking energy: -199.397 Base-Backbone interact. energy: 0.083 local terms energy: -197.454540 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -617.716980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.716980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.030037 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -188.050 Base-Backbone interact. energy: -0.570 local terms energy: -186.282897 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -870.720901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.720901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.141112 (E_RNA) where: Base-Base interactions energy: -612.093 where: short stacking energy: -266.766 Base-Backbone interact. energy: -0.555 local terms energy: -258.493498 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -70.475 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -844.253214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.253214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.416390 (E_RNA) where: Base-Base interactions energy: -599.158 where: short stacking energy: -236.551 Base-Backbone interact. energy: -1.526 local terms energy: -245.732982 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -70.358 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -831.252130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.252130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.328247 (E_RNA) where: Base-Base interactions energy: -584.217 where: short stacking energy: -251.181 Base-Backbone interact. energy: -0.503 local terms energy: -246.607672 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -814.590548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.590548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.091075 (E_RNA) where: Base-Base interactions energy: -571.567 where: short stacking energy: -245.164 Base-Backbone interact. energy: -1.620 local terms energy: -244.904863 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -66.574 Dist. restrs. and SS energy: 3.501 (S_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: 264 Temperature: 1.100000 Total energy: -791.489376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.489376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.646700 (E_RNA) where: Base-Base interactions energy: -567.376 where: short stacking energy: -214.999 Base-Backbone interact. energy: 2.014 local terms energy: -226.284974 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -62.315 Dist. restrs. and SS energy: 0.157 (S_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: 264 Temperature: 1.150000 Total energy: -759.572764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.572764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.892649 (E_RNA) where: Base-Base interactions energy: -525.830 where: short stacking energy: -212.188 Base-Backbone interact. energy: -1.085 local terms energy: -238.976938 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -65.459 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -711.835316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.835316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.816066 (E_RNA) where: Base-Base interactions energy: -500.397 where: short stacking energy: -211.437 Base-Backbone interact. energy: 0.546 local terms energy: -217.965295 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 5.981 (S_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: 264 Temperature: 1.250000 Total energy: -684.068414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.068414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.723508 (E_RNA) where: Base-Base interactions energy: -503.263 where: short stacking energy: -213.248 Base-Backbone interact. energy: -1.762 local terms energy: -179.698136 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -651.154239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.154239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.658899 (E_RNA) where: Base-Base interactions energy: -471.098 where: short stacking energy: -186.534 Base-Backbone interact. energy: -0.485 local terms energy: -180.076616 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -622.758347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.758347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.184391 (E_RNA) where: Base-Base interactions energy: -447.792 where: short stacking energy: -178.912 Base-Backbone interact. energy: 3.621 local terms energy: -179.013113 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -863.657249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.657249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.329820 (E_RNA) where: Base-Base interactions energy: -603.442 where: short stacking energy: -265.894 Base-Backbone interact. energy: -0.315 local terms energy: -260.572405 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -70.375 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -850.474957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.474957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.146160 (E_RNA) where: Base-Base interactions energy: -586.185 where: short stacking energy: -242.926 Base-Backbone interact. energy: -0.451 local terms energy: -264.510142 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -67.988 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -834.045707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.045707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.451437 (E_RNA) where: Base-Base interactions energy: -587.402 where: short stacking energy: -229.043 Base-Backbone interact. energy: -0.915 local terms energy: -246.134521 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -796.991979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.991979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.177148 (E_RNA) where: Base-Base interactions energy: -563.764 where: short stacking energy: -221.688 Base-Backbone interact. energy: -1.216 local terms energy: -232.197644 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -59.814 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -799.600429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.600429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.420096 (E_RNA) where: Base-Base interactions energy: -572.226 where: short stacking energy: -234.822 Base-Backbone interact. energy: 0.306 local terms energy: -228.499606 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: 0.820 (S_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: 265 Temperature: 1.150000 Total energy: -747.647854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.647854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.460643 (E_RNA) where: Base-Base interactions energy: -512.211 where: short stacking energy: -211.078 Base-Backbone interact. energy: -1.389 local terms energy: -239.860639 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -65.747 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -719.919117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.919117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.406429 (E_RNA) where: Base-Base interactions energy: -519.529 where: short stacking energy: -219.048 Base-Backbone interact. energy: -1.151 local terms energy: -203.726155 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 4.487 (S_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: 265 Temperature: 1.250000 Total energy: -679.133839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.133839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.908694 (E_RNA) where: Base-Base interactions energy: -477.452 where: short stacking energy: -191.167 Base-Backbone interact. energy: 0.898 local terms energy: -203.354190 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -681.422420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.422420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.859355 (E_RNA) where: Base-Base interactions energy: -483.057 where: short stacking energy: -177.771 Base-Backbone interact. energy: 1.701 local terms energy: -200.503477 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -615.979702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.979702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.628997 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -189.517 Base-Backbone interact. energy: 0.326 local terms energy: -173.229762 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -864.958009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.958009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.390108 (E_RNA) where: Base-Base interactions energy: -607.483 where: short stacking energy: -250.904 Base-Backbone interact. energy: -0.484 local terms energy: -257.423110 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -67.724 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -845.083690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.083690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.839085 (E_RNA) where: Base-Base interactions energy: -605.701 where: short stacking energy: -239.954 Base-Backbone interact. energy: -0.239 local terms energy: -239.898500 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: 0.755 (S_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: 266 Temperature: 1.000000 Total energy: -851.848764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.848764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.598377 (E_RNA) where: Base-Base interactions energy: -596.726 where: short stacking energy: -244.454 Base-Backbone interact. energy: -0.774 local terms energy: -255.098474 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: 0.750 (S_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: 266 Temperature: 1.050000 Total energy: -801.252331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.252331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.848490 (E_RNA) where: Base-Base interactions energy: -557.919 where: short stacking energy: -239.202 Base-Backbone interact. energy: -0.683 local terms energy: -243.245967 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -69.830 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -813.237688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.237688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.709527 (E_RNA) where: Base-Base interactions energy: -579.491 where: short stacking energy: -243.630 Base-Backbone interact. energy: -1.173 local terms energy: -233.045758 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -70.531 Dist. restrs. and SS energy: 0.472 (S_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: 266 Temperature: 1.150000 Total energy: -736.143317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.143317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.537940 (E_RNA) where: Base-Base interactions energy: -529.055 where: short stacking energy: -221.410 Base-Backbone interact. energy: -0.664 local terms energy: -211.819495 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -708.838955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.838955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.281277 (E_RNA) where: Base-Base interactions energy: -497.553 where: short stacking energy: -216.051 Base-Backbone interact. energy: -0.480 local terms energy: -211.247709 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. 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: -701.088090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.088090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.938111 (E_RNA) where: Base-Base interactions energy: -477.161 where: short stacking energy: -210.758 Base-Backbone interact. energy: -0.242 local terms energy: -224.534735 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -625.094987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.094987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.683279 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -164.837 Base-Backbone interact. energy: 1.388 local terms energy: -200.584242 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -645.589101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.589101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.304292 (E_RNA) where: Base-Base interactions energy: -454.482 where: short stacking energy: -179.263 Base-Backbone interact. energy: 0.199 local terms energy: -195.020763 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -872.582299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.582299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.038447 (E_RNA) where: Base-Base interactions energy: -604.769 where: short stacking energy: -254.157 Base-Backbone interact. energy: 0.333 local terms energy: -268.603091 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -75.920 Dist. restrs. and SS energy: 0.456 (S_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: 267 Temperature: 0.950000 Total energy: -848.660403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.660403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.501025 (E_RNA) where: Base-Base interactions energy: -594.955 where: short stacking energy: -245.637 Base-Backbone interact. energy: -0.220 local terms energy: -254.325209 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -70.057 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -809.257597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.257597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.055866 (E_RNA) where: Base-Base interactions energy: -568.218 where: short stacking energy: -239.209 Base-Backbone interact. energy: -0.615 local terms energy: -241.223488 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -63.108 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -814.587711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.587711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.348244 (E_RNA) where: Base-Base interactions energy: -566.399 where: short stacking energy: -220.163 Base-Backbone interact. energy: 0.956 local terms energy: -249.905314 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -68.134 Dist. restrs. and SS energy: 0.761 (S_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: 267 Temperature: 1.100000 Total energy: -776.506599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.506599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.282339 (E_RNA) where: Base-Base interactions energy: -551.434 where: short stacking energy: -227.979 Base-Backbone interact. energy: -1.423 local terms energy: -224.425081 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -66.123 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -725.935650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.935650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.531160 (E_RNA) where: Base-Base interactions energy: -512.029 where: short stacking energy: -219.407 Base-Backbone interact. energy: -1.370 local terms energy: -213.132431 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: 0.596 (S_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: 267 Temperature: 1.200000 Total energy: -732.054274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.054274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.701206 (E_RNA) where: Base-Base interactions energy: -510.800 where: short stacking energy: -212.637 Base-Backbone interact. energy: -0.458 local terms energy: -225.443780 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -66.594 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -703.690303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.690303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.456036 (E_RNA) where: Base-Base interactions energy: -486.558 where: short stacking energy: -193.093 Base-Backbone interact. energy: -1.209 local terms energy: -216.689102 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -638.115490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.115490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.998248 (E_RNA) where: Base-Base interactions energy: -453.772 where: short stacking energy: -178.301 Base-Backbone interact. energy: -0.831 local terms energy: -184.395161 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -668.116669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.116669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.636197 (E_RNA) where: Base-Base interactions energy: -471.178 where: short stacking energy: -190.127 Base-Backbone interact. energy: 0.010 local terms energy: -201.468057 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 4.520 (S_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: 268 Temperature: 0.900000 Total energy: -889.485834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.485834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.634795 (E_RNA) where: Base-Base interactions energy: -623.267 where: short stacking energy: -238.954 Base-Backbone interact. energy: -1.037 local terms energy: -265.330788 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -58.947 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. 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: -859.344700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.344700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.748153 (E_RNA) where: Base-Base interactions energy: -611.266 where: short stacking energy: -251.230 Base-Backbone interact. energy: -1.586 local terms energy: -246.896335 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -69.487 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -819.812432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.812432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.005493 (E_RNA) where: Base-Base interactions energy: -578.741 where: short stacking energy: -229.822 Base-Backbone interact. energy: -1.580 local terms energy: -239.684256 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -811.340743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.340743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.717577 (E_RNA) where: Base-Base interactions energy: -564.283 where: short stacking energy: -232.552 Base-Backbone interact. energy: 0.504 local terms energy: -247.938644 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: 0.377 (S_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: 268 Temperature: 1.100000 Total energy: -793.742305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.742305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.045414 (E_RNA) where: Base-Base interactions energy: -557.737 where: short stacking energy: -241.911 Base-Backbone interact. energy: -1.002 local terms energy: -235.306573 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -724.918241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.918241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.040075 (E_RNA) where: Base-Base interactions energy: -516.448 where: short stacking energy: -219.753 Base-Backbone interact. energy: -1.409 local terms energy: -208.182862 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 1.122 (S_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: 268 Temperature: 1.200000 Total energy: -745.386673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.386673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.544032 (E_RNA) where: Base-Base interactions energy: -521.107 where: short stacking energy: -227.074 Base-Backbone interact. energy: -0.341 local terms energy: -229.096394 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -67.731 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -684.933947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.933947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.485570 (E_RNA) where: Base-Base interactions energy: -486.112 where: short stacking energy: -201.441 Base-Backbone interact. energy: 0.460 local terms energy: -199.834064 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -656.826301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.826301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.389629 (E_RNA) where: Base-Base interactions energy: -476.345 where: short stacking energy: -178.448 Base-Backbone interact. energy: -0.014 local terms energy: -181.030845 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -608.260354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.260354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.130168 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -175.461 Base-Backbone interact. energy: 2.341 local terms energy: -187.987931 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.870 (S_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: 269 Temperature: 0.900000 Total energy: -868.376333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.376333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.997437 (E_RNA) where: Base-Base interactions energy: -621.720 where: short stacking energy: -247.219 Base-Backbone interact. energy: 1.512 local terms energy: -248.789123 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -65.722 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. 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: -845.979482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.979482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.768545 (E_RNA) where: Base-Base interactions energy: -593.111 where: short stacking energy: -249.944 Base-Backbone interact. energy: 1.008 local terms energy: -254.666043 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -821.654696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.654696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.825153 (E_RNA) where: Base-Base interactions energy: -570.192 where: short stacking energy: -238.243 Base-Backbone interact. energy: -0.485 local terms energy: -251.148587 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -66.631 Dist. restrs. and SS energy: 0.170 (S_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: 269 Temperature: 1.050000 Total energy: -806.985110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.985110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.666346 (E_RNA) where: Base-Base interactions energy: -561.121 where: short stacking energy: -241.676 Base-Backbone interact. energy: -1.394 local terms energy: -245.151182 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -72.487 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -774.738338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.738338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.743687 (E_RNA) where: Base-Base interactions energy: -524.030 where: short stacking energy: -220.829 Base-Backbone interact. energy: -1.437 local terms energy: -250.276987 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -57.354 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -64.597 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -716.527507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.527507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.234819 (E_RNA) where: Base-Base interactions energy: -501.714 where: short stacking energy: -204.620 Base-Backbone interact. energy: 0.917 local terms energy: -216.437419 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 0.707 (S_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: 269 Temperature: 1.200000 Total energy: -725.684088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.684088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.554692 (E_RNA) where: Base-Base interactions energy: -517.522 where: short stacking energy: -222.933 Base-Backbone interact. energy: -3.517 local terms energy: -209.515244 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. 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: -666.931101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.931101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.904902 (E_RNA) where: Base-Base interactions energy: -459.464 where: short stacking energy: -192.424 Base-Backbone interact. energy: -0.674 local terms energy: -207.766908 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -665.150853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.150853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.478529 (E_RNA) where: Base-Base interactions energy: -468.343 where: short stacking energy: -187.664 Base-Backbone interact. energy: -1.282 local terms energy: -195.853180 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -609.851513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.851513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.287005 (E_RNA) where: Base-Base interactions energy: -448.703 where: short stacking energy: -178.166 Base-Backbone interact. energy: -1.663 local terms energy: -159.921659 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -855.499184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.499184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.689891 (E_RNA) where: Base-Base interactions energy: -592.672 where: short stacking energy: -237.991 Base-Backbone interact. energy: -0.819 local terms energy: -263.199001 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -64.292 Dist. restrs. and SS energy: 1.191 (S_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: 270 Temperature: 0.950000 Total energy: -850.144094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.144094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.527851 (E_RNA) where: Base-Base interactions energy: -590.610 where: short stacking energy: -236.338 Base-Backbone interact. energy: -0.872 local terms energy: -259.046437 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -68.813 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -816.734254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.734254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.120275 (E_RNA) where: Base-Base interactions energy: -568.822 where: short stacking energy: -229.680 Base-Backbone interact. energy: -1.572 local terms energy: -246.725891 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -63.910 Dist. restrs. and SS energy: 0.386 (S_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: 270 Temperature: 1.050000 Total energy: -807.689372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.689372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.246037 (E_RNA) where: Base-Base interactions energy: -558.185 where: short stacking energy: -222.796 Base-Backbone interact. energy: 1.168 local terms energy: -251.229436 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -64.396 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -796.920721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.920721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.237663 (E_RNA) where: Base-Base interactions energy: -543.493 where: short stacking energy: -227.406 Base-Backbone interact. energy: -1.221 local terms energy: -252.524102 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -68.479 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -727.321551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.321551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.897172 (E_RNA) where: Base-Base interactions energy: -506.516 where: short stacking energy: -207.773 Base-Backbone interact. energy: -0.398 local terms energy: -220.982971 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 0.576 (S_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: 270 Temperature: 1.200000 Total energy: -732.819526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.819526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.926960 (E_RNA) where: Base-Base interactions energy: -496.083 where: short stacking energy: -205.952 Base-Backbone interact. energy: -1.968 local terms energy: -239.875578 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -57.817 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. 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: -674.440651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.440651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.811955 (E_RNA) where: Base-Base interactions energy: -477.522 where: short stacking energy: -193.607 Base-Backbone interact. energy: 0.317 local terms energy: -197.606653 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -650.702269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.702269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.539077 (E_RNA) where: Base-Base interactions energy: -464.028 where: short stacking energy: -190.375 Base-Backbone interact. energy: 0.348 local terms energy: -187.859101 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -639.172058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.172058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.882256 (E_RNA) where: Base-Base interactions energy: -433.851 where: short stacking energy: -174.907 Base-Backbone interact. energy: 0.482 local terms energy: -206.512642 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -870.654441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.654441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.961768 (E_RNA) where: Base-Base interactions energy: -607.550 where: short stacking energy: -256.930 Base-Backbone interact. energy: -0.158 local terms energy: -263.253362 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -837.231566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.231566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.844567 (E_RNA) where: Base-Base interactions energy: -591.389 where: short stacking energy: -247.534 Base-Backbone interact. energy: -1.418 local terms energy: -246.038133 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -822.743115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.743115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.105118 (E_RNA) where: Base-Base interactions energy: -584.224 where: short stacking energy: -238.159 Base-Backbone interact. energy: -0.735 local terms energy: -238.145666 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -812.591104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.591104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.569138 (E_RNA) where: Base-Base interactions energy: -585.474 where: short stacking energy: -254.251 Base-Backbone interact. energy: 1.648 local terms energy: -229.742308 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -73.800 Dist. restrs. and SS energy: 0.978 (S_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: 271 Temperature: 1.100000 Total energy: -790.727067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.727067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.901780 (E_RNA) where: Base-Base interactions energy: -568.300 where: short stacking energy: -216.861 Base-Backbone interact. energy: -0.566 local terms energy: -222.035584 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 0.175 (S_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: 271 Temperature: 1.150000 Total energy: -749.746375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.746375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.843293 (E_RNA) where: Base-Base interactions energy: -534.337 where: short stacking energy: -200.180 Base-Backbone interact. energy: -1.327 local terms energy: -219.180054 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -61.666 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -699.473556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.473556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.503989 (E_RNA) where: Base-Base interactions energy: -476.302 where: short stacking energy: -191.714 Base-Backbone interact. energy: 2.463 local terms energy: -226.664712 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. 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: -682.415397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.415397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.919423 (E_RNA) where: Base-Base interactions energy: -468.210 where: short stacking energy: -190.372 Base-Backbone interact. energy: 1.324 local terms energy: -216.033320 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -657.920226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.920226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.406838 (E_RNA) where: Base-Base interactions energy: -468.601 where: short stacking energy: -187.217 Base-Backbone interact. energy: -1.528 local terms energy: -188.277652 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -630.223424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.223424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.370467 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -175.640 Base-Backbone interact. energy: -0.915 local terms energy: -195.701246 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. 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: -867.137874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.137874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.718325 (E_RNA) where: Base-Base interactions energy: -603.393 where: short stacking energy: -248.272 Base-Backbone interact. energy: -0.193 local terms energy: -265.132296 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -69.865 Dist. restrs. and SS energy: 1.580 (S_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: 272 Temperature: 0.950000 Total energy: -838.784873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.784873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.698569 (E_RNA) where: Base-Base interactions energy: -591.056 where: short stacking energy: -237.095 Base-Backbone interact. energy: -1.976 local terms energy: -246.666236 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -816.064197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.064197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.506651 (E_RNA) where: Base-Base interactions energy: -573.318 where: short stacking energy: -230.001 Base-Backbone interact. energy: -1.419 local terms energy: -241.769177 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -59.820 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -812.197868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.197868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.935468 (E_RNA) where: Base-Base interactions energy: -566.893 where: short stacking energy: -238.411 Base-Backbone interact. energy: -1.356 local terms energy: -244.687078 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -65.240 Dist. restrs. and SS energy: 0.738 (S_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: 272 Temperature: 1.100000 Total energy: -788.408409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.408409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.828179 (E_RNA) where: Base-Base interactions energy: -552.188 where: short stacking energy: -238.972 Base-Backbone interact. energy: -0.339 local terms energy: -236.301277 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -65.833 Dist. restrs. and SS energy: 0.420 (S_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: 272 Temperature: 1.150000 Total energy: -761.846121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.846121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.004837 (E_RNA) where: Base-Base interactions energy: -522.732 where: short stacking energy: -221.162 Base-Backbone interact. energy: -1.180 local terms energy: -244.092074 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -70.005 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -703.955486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.955486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.185175 (E_RNA) where: Base-Base interactions energy: -499.675 where: short stacking energy: -198.158 Base-Backbone interact. energy: -0.356 local terms energy: -204.153814 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.230 (S_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: 272 Temperature: 1.250000 Total energy: -659.417115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.417115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.671810 (E_RNA) where: Base-Base interactions energy: -464.060 where: short stacking energy: -183.098 Base-Backbone interact. energy: -0.320 local terms energy: -195.291573 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -678.849699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.849699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.496041 (E_RNA) where: Base-Base interactions energy: -462.507 where: short stacking energy: -183.244 Base-Backbone interact. energy: -0.824 local terms energy: -216.164667 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -641.113260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.113260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.804488 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -173.333 Base-Backbone interact. energy: 0.645 local terms energy: -197.941477 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. 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: -857.988627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.988627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.390641 (E_RNA) where: Base-Base interactions energy: -596.470 where: short stacking energy: -246.836 Base-Backbone interact. energy: -0.948 local terms energy: -260.972366 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -65.664 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. 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: -842.610074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.610074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.805708 (E_RNA) where: Base-Base interactions energy: -585.348 where: short stacking energy: -235.279 Base-Backbone interact. energy: -0.288 local terms energy: -257.169822 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -69.429 Dist. restrs. and SS energy: 0.196 (S_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: 273 Temperature: 1.000000 Total energy: -841.181306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.181306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.924602 (E_RNA) where: Base-Base interactions energy: -599.594 where: short stacking energy: -245.429 Base-Backbone interact. energy: 0.698 local terms energy: -243.028459 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -821.790130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.790130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.318861 (E_RNA) where: Base-Base interactions energy: -560.909 where: short stacking energy: -244.638 Base-Backbone interact. energy: -0.359 local terms energy: -261.050849 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -70.333 Dist. restrs. and SS energy: 0.529 (S_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: 273 Temperature: 1.100000 Total energy: -780.044102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.044102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.536427 (E_RNA) where: Base-Base interactions energy: -558.416 where: short stacking energy: -233.909 Base-Backbone interact. energy: -1.907 local terms energy: -220.213193 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -61.448 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -728.355866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.355866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.736974 (E_RNA) where: Base-Base interactions energy: -498.759 where: short stacking energy: -198.419 Base-Backbone interact. energy: -1.347 local terms energy: -228.630659 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -54.557 Dist. restrs. and SS energy: 0.381 (S_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: 273 Temperature: 1.200000 Total energy: -718.533026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.533026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.378013 (E_RNA) where: Base-Base interactions energy: -503.533 where: short stacking energy: -206.749 Base-Backbone interact. energy: -0.407 local terms energy: -220.438004 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 5.845 (S_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: 273 Temperature: 1.250000 Total energy: -666.115095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.115095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.962776 (E_RNA) where: Base-Base interactions energy: -463.192 where: short stacking energy: -184.424 Base-Backbone interact. energy: -0.880 local terms energy: -202.890808 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -639.441318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.441318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.778949 (E_RNA) where: Base-Base interactions energy: -437.146 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.883 local terms energy: -202.749608 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -622.650149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.650149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.385528 (E_RNA) where: Base-Base interactions energy: -433.528 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.864 local terms energy: -188.993968 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -867.287417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.287417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.501258 (E_RNA) where: Base-Base interactions energy: -600.697 where: short stacking energy: -250.958 Base-Backbone interact. energy: 0.240 local terms energy: -267.044591 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -840.439400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.439400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.790064 (E_RNA) where: Base-Base interactions energy: -584.970 where: short stacking energy: -244.953 Base-Backbone interact. energy: -0.825 local terms energy: -254.994821 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -70.234 Dist. restrs. and SS energy: 0.351 (S_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: 274 Temperature: 1.000000 Total energy: -832.607406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.607406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.304824 (E_RNA) where: Base-Base interactions energy: -590.551 where: short stacking energy: -239.625 Base-Backbone interact. energy: -0.432 local terms energy: -242.321892 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -68.233 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -807.132660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.132660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.841676 (E_RNA) where: Base-Base interactions energy: -568.541 where: short stacking energy: -228.807 Base-Backbone interact. energy: 0.262 local terms energy: -239.562464 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -67.961 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -783.599143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.599143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.269738 (E_RNA) where: Base-Base interactions energy: -562.551 where: short stacking energy: -238.268 Base-Backbone interact. energy: -0.097 local terms energy: -221.621905 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -67.356 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -725.160633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.160633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.253646 (E_RNA) where: Base-Base interactions energy: -501.840 where: short stacking energy: -210.995 Base-Backbone interact. energy: -2.274 local terms energy: -222.138965 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 1.093 (S_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: 274 Temperature: 1.200000 Total energy: -696.670181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.670181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.056351 (E_RNA) where: Base-Base interactions energy: -475.433 where: short stacking energy: -205.382 Base-Backbone interact. energy: -0.716 local terms energy: -225.907960 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 5.386 (S_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: 274 Temperature: 1.250000 Total energy: -660.648161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.648161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.139805 (E_RNA) where: Base-Base interactions energy: -449.911 where: short stacking energy: -186.360 Base-Backbone interact. energy: -2.957 local terms energy: -208.271846 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -655.216790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.216790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.246244 (E_RNA) where: Base-Base interactions energy: -461.280 where: short stacking energy: -194.752 Base-Backbone interact. energy: -1.709 local terms energy: -193.257628 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -643.303667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.303667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.311891 (E_RNA) where: Base-Base interactions energy: -454.133 where: short stacking energy: -186.617 Base-Backbone interact. energy: -0.184 local terms energy: -189.995071 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -846.833830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.833830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.171764 (E_RNA) where: Base-Base interactions energy: -587.847 where: short stacking energy: -234.679 Base-Backbone interact. energy: -1.090 local terms energy: -258.234745 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -70.737 Dist. restrs. and SS energy: 0.338 (S_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: 275 Temperature: 0.950000 Total energy: -856.242173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.242173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.626746 (E_RNA) where: Base-Base interactions energy: -599.346 where: short stacking energy: -255.716 Base-Backbone interact. energy: -0.413 local terms energy: -256.868159 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -846.340536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.340536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.680462 (E_RNA) where: Base-Base interactions energy: -599.987 where: short stacking energy: -250.365 Base-Backbone interact. energy: 0.466 local terms energy: -247.158864 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -70.038 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -807.529631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.529631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.700236 (E_RNA) where: Base-Base interactions energy: -566.441 where: short stacking energy: -233.107 Base-Backbone interact. energy: 0.619 local terms energy: -241.877603 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -770.733415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.733415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.994264 (E_RNA) where: Base-Base interactions energy: -533.059 where: short stacking energy: -218.165 Base-Backbone interact. energy: -0.375 local terms energy: -237.560394 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -64.124 Dist. restrs. and SS energy: 0.261 (S_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: 275 Temperature: 1.150000 Total energy: -730.690440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.690440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.475606 (E_RNA) where: Base-Base interactions energy: -525.199 where: short stacking energy: -217.260 Base-Backbone interact. energy: -0.972 local terms energy: -209.304166 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -61.820 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -725.878680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.878680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.003672 (E_RNA) where: Base-Base interactions energy: -509.506 where: short stacking energy: -217.347 Base-Backbone interact. energy: -0.601 local terms energy: -216.897150 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -61.064 Dist. restrs. and SS energy: 1.125 (S_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: 275 Temperature: 1.250000 Total energy: -675.663117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.663117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.916181 (E_RNA) where: Base-Base interactions energy: -473.130 where: short stacking energy: -202.143 Base-Backbone interact. energy: -1.041 local terms energy: -202.745786 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -57.177 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -657.922903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.922903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.498627 (E_RNA) where: Base-Base interactions energy: -463.984 where: short stacking energy: -197.490 Base-Backbone interact. energy: -0.304 local terms energy: -194.210067 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -649.727766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.727766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.827056 (E_RNA) where: Base-Base interactions energy: -463.130 where: short stacking energy: -179.221 Base-Backbone interact. energy: 1.231 local terms energy: -188.928644 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -861.369461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.369461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.469774 (E_RNA) where: Base-Base interactions energy: -607.758 where: short stacking energy: -244.678 Base-Backbone interact. energy: 1.760 local terms energy: -255.471840 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -67.188 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -858.289711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.289711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.660117 (E_RNA) where: Base-Base interactions energy: -605.672 where: short stacking energy: -250.995 Base-Backbone interact. energy: 2.297 local terms energy: -255.285570 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -70.323 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -822.378248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.378248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.690111 (E_RNA) where: Base-Base interactions energy: -573.379 where: short stacking energy: -230.940 Base-Backbone interact. energy: -0.575 local terms energy: -248.736341 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 0.312 (S_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: 276 Temperature: 1.050000 Total energy: -798.001935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.001935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.339878 (E_RNA) where: Base-Base interactions energy: -564.022 where: short stacking energy: -238.601 Base-Backbone interact. energy: -1.353 local terms energy: -232.964739 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -64.355 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -777.707771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.707771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.365282 (E_RNA) where: Base-Base interactions energy: -554.166 where: short stacking energy: -223.570 Base-Backbone interact. energy: -0.274 local terms energy: -223.925837 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -64.632 Dist. restrs. and SS energy: 0.658 (S_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: 276 Temperature: 1.150000 Total energy: -703.929648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.929648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.127689 (E_RNA) where: Base-Base interactions energy: -497.383 where: short stacking energy: -203.655 Base-Backbone interact. energy: -1.426 local terms energy: -210.319340 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 5.198 (S_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: 276 Temperature: 1.200000 Total energy: -704.870472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.870472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.116877 (E_RNA) where: Base-Base interactions energy: -493.970 where: short stacking energy: -200.312 Base-Backbone interact. energy: 0.260 local terms energy: -211.406745 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -692.258322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.258322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.025665 (E_RNA) where: Base-Base interactions energy: -483.036 where: short stacking energy: -204.936 Base-Backbone interact. energy: -1.087 local terms energy: -208.902334 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -654.436032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.436032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.063407 (E_RNA) where: Base-Base interactions energy: -474.534 where: short stacking energy: -200.233 Base-Backbone interact. energy: 0.734 local terms energy: -181.263077 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -656.977641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.977641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.389248 (E_RNA) where: Base-Base interactions energy: -460.035 where: short stacking energy: -192.841 Base-Backbone interact. energy: -1.467 local terms energy: -195.886876 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -874.191710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.191710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.346266 (E_RNA) where: Base-Base interactions energy: -605.730 where: short stacking energy: -264.082 Base-Backbone interact. energy: -0.696 local terms energy: -267.919715 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -72.468 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -841.334467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.334467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.857747 (E_RNA) where: Base-Base interactions energy: -588.281 where: short stacking energy: -249.290 Base-Backbone interact. energy: -0.916 local terms energy: -252.660370 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: 0.523 (S_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: 277 Temperature: 1.000000 Total energy: -842.783262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.783262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.014948 (E_RNA) where: Base-Base interactions energy: -607.545 where: short stacking energy: -250.639 Base-Backbone interact. energy: 0.638 local terms energy: -236.108444 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -70.382 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -799.685759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.685759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.533875 (E_RNA) where: Base-Base interactions energy: -562.811 where: short stacking energy: -231.310 Base-Backbone interact. energy: 0.938 local terms energy: -238.660758 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -69.915 Dist. restrs. and SS energy: 0.848 (S_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: 277 Temperature: 1.100000 Total energy: -754.504042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.504042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.960310 (E_RNA) where: Base-Base interactions energy: -533.515 where: short stacking energy: -229.318 Base-Backbone interact. energy: -0.439 local terms energy: -221.006159 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -62.170 Dist. restrs. and SS energy: 0.456 (S_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: 277 Temperature: 1.150000 Total energy: -741.975342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.975342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.359056 (E_RNA) where: Base-Base interactions energy: -529.304 where: short stacking energy: -211.688 Base-Backbone interact. energy: -1.325 local terms energy: -211.730066 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: 0.384 (S_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: 277 Temperature: 1.200000 Total energy: -692.225768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.225768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.752234 (E_RNA) where: Base-Base interactions energy: -484.725 where: short stacking energy: -209.504 Base-Backbone interact. energy: -0.891 local terms energy: -213.136298 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -700.247899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.247899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.033513 (E_RNA) where: Base-Base interactions energy: -482.654 where: short stacking energy: -193.482 Base-Backbone interact. energy: -0.808 local terms energy: -217.571199 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. 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: -653.889740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.889740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.485335 (E_RNA) where: Base-Base interactions energy: -452.354 where: short stacking energy: -188.949 Base-Backbone interact. energy: 0.107 local terms energy: -202.238410 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -646.072767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.072767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.533833 (E_RNA) where: Base-Base interactions energy: -442.182 where: short stacking energy: -188.027 Base-Backbone interact. energy: 2.497 local terms energy: -206.848755 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -871.888611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.888611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.204279 (E_RNA) where: Base-Base interactions energy: -612.458 where: short stacking energy: -253.694 Base-Backbone interact. energy: -1.009 local terms energy: -258.737332 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -837.984529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.984529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.319662 (E_RNA) where: Base-Base interactions energy: -596.323 where: short stacking energy: -258.358 Base-Backbone interact. energy: -1.681 local terms energy: -240.316409 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -68.520 Dist. restrs. and SS energy: 0.335 (S_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: 278 Temperature: 1.000000 Total energy: -841.697074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.697074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.474424 (E_RNA) where: Base-Base interactions energy: -601.639 where: short stacking energy: -240.066 Base-Backbone interact. energy: -1.665 local terms energy: -239.169977 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -63.283 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -817.517268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.517268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.821881 (E_RNA) where: Base-Base interactions energy: -562.290 where: short stacking energy: -251.795 Base-Backbone interact. energy: 0.401 local terms energy: -255.933405 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -77.793 Dist. restrs. and SS energy: 0.305 (S_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: 278 Temperature: 1.100000 Total energy: -762.130730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.130730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.441167 (E_RNA) where: Base-Base interactions energy: -530.398 where: short stacking energy: -210.493 Base-Backbone interact. energy: -1.353 local terms energy: -230.690334 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 0.310 (S_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: 278 Temperature: 1.150000 Total energy: -755.274957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.274957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.017758 (E_RNA) where: Base-Base interactions energy: -520.863 where: short stacking energy: -230.622 Base-Backbone interact. energy: -1.818 local terms energy: -233.336045 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -64.277 Dist. restrs. and SS energy: 0.743 (S_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: 278 Temperature: 1.200000 Total energy: -726.486470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.486470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.468062 (E_RNA) where: Base-Base interactions energy: -508.783 where: short stacking energy: -219.300 Base-Backbone interact. energy: -0.860 local terms energy: -217.825747 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.982 (S_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: -681.822006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.822006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.330983 (E_RNA) where: Base-Base interactions energy: -483.613 where: short stacking energy: -194.271 Base-Backbone interact. energy: -0.783 local terms energy: -205.935481 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -56.688 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -657.335975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.335975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.705047 (E_RNA) where: Base-Base interactions energy: -463.683 where: short stacking energy: -195.413 Base-Backbone interact. energy: 0.211 local terms energy: -194.233243 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -54.312 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. 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: -640.786756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.786756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.054369 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -177.692 Base-Backbone interact. energy: -0.780 local terms energy: -196.846149 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -881.205455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.205455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.477194 (E_RNA) where: Base-Base interactions energy: -619.226 where: short stacking energy: -252.997 Base-Backbone interact. energy: -0.043 local terms energy: -262.207971 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -77.199 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -844.870910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.870910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.014127 (E_RNA) where: Base-Base interactions energy: -592.936 where: short stacking energy: -244.879 Base-Backbone interact. energy: -0.288 local terms energy: -251.790186 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: 0.143 (S_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: 279 Temperature: 1.000000 Total energy: -829.086839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.086839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.949344 (E_RNA) where: Base-Base interactions energy: -578.526 where: short stacking energy: -233.129 Base-Backbone interact. energy: -1.186 local terms energy: -250.238260 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -67.834 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -802.485427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.485427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.000541 (E_RNA) where: Base-Base interactions energy: -564.980 where: short stacking energy: -252.836 Base-Backbone interact. energy: -0.604 local terms energy: -237.416035 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -65.799 Dist. restrs. and SS energy: 0.515 (S_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: 279 Temperature: 1.100000 Total energy: -780.361416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.361416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.018002 (E_RNA) where: Base-Base interactions energy: -553.019 where: short stacking energy: -223.743 Base-Backbone interact. energy: -2.582 local terms energy: -225.416757 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -68.529 Dist. restrs. and SS energy: 0.657 (S_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: -740.906148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.906148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.642455 (E_RNA) where: Base-Base interactions energy: -514.922 where: short stacking energy: -214.596 Base-Backbone interact. energy: -0.606 local terms energy: -226.113632 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -62.278 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -759.105659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.105659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.429212 (E_RNA) where: Base-Base interactions energy: -525.648 where: short stacking energy: -222.035 Base-Backbone interact. energy: -0.530 local terms energy: -233.251354 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 0.324 (S_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: 279 Temperature: 1.250000 Total energy: -655.988057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.988057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.705409 (E_RNA) where: Base-Base interactions energy: -461.447 where: short stacking energy: -190.394 Base-Backbone interact. energy: -0.828 local terms energy: -194.430162 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.717 (S_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: -701.182519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.182519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.957910 (E_RNA) where: Base-Base interactions energy: -486.433 where: short stacking energy: -206.186 Base-Backbone interact. energy: 0.461 local terms energy: -220.985519 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. 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: -650.850322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.850322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.800838 (E_RNA) where: Base-Base interactions energy: -454.513 where: short stacking energy: -180.151 Base-Backbone interact. energy: -0.939 local terms energy: -196.349398 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -879.351455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.351455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.743106 (E_RNA) where: Base-Base interactions energy: -612.919 where: short stacking energy: -251.217 Base-Backbone interact. energy: 0.179 local terms energy: -267.003191 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -74.365 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -854.815812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.815812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.166003 (E_RNA) where: Base-Base interactions energy: -588.586 where: short stacking energy: -242.274 Base-Backbone interact. energy: -0.941 local terms energy: -265.639320 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -67.951 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -806.922298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.922298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.347502 (E_RNA) where: Base-Base interactions energy: -562.188 where: short stacking energy: -212.191 Base-Backbone interact. energy: -1.765 local terms energy: -243.394899 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -58.555 Dist. restrs. and SS energy: 0.425 (S_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: 280 Temperature: 1.050000 Total energy: -798.082563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.082563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.216152 (E_RNA) where: Base-Base interactions energy: -572.414 where: short stacking energy: -218.624 Base-Backbone interact. energy: 4.909 local terms energy: -230.711489 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 0.134 (S_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: 280 Temperature: 1.100000 Total energy: -757.152804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.152804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.517295 (E_RNA) where: Base-Base interactions energy: -512.797 where: short stacking energy: -228.086 Base-Backbone interact. energy: -0.632 local terms energy: -244.088088 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: 0.364 (S_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: 280 Temperature: 1.150000 Total energy: -740.142582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.142582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.534811 (E_RNA) where: Base-Base interactions energy: -530.533 where: short stacking energy: -209.007 Base-Backbone interact. energy: -2.927 local terms energy: -208.074423 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -743.929812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.929812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.781993 (E_RNA) where: Base-Base interactions energy: -524.129 where: short stacking energy: -229.436 Base-Backbone interact. energy: -0.534 local terms energy: -220.119125 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: 0.852 (S_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: 280 Temperature: 1.250000 Total energy: -676.767179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.767179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.373838 (E_RNA) where: Base-Base interactions energy: -471.636 where: short stacking energy: -206.565 Base-Backbone interact. energy: -0.710 local terms energy: -205.027503 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. 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: -671.718314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.718314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.096116 (E_RNA) where: Base-Base interactions energy: -470.365 where: short stacking energy: -191.876 Base-Backbone interact. energy: -0.524 local terms energy: -203.206581 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 2.378 (S_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: -650.927358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.927358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.356066 (E_RNA) where: Base-Base interactions energy: -473.229 where: short stacking energy: -213.478 Base-Backbone interact. energy: 1.004 local terms energy: -183.131215 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -869.974185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.974185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.511231 (E_RNA) where: Base-Base interactions energy: -597.513 where: short stacking energy: -242.556 Base-Backbone interact. energy: -3.680 local terms energy: -269.318273 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -67.584 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -850.522623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.522623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.954144 (E_RNA) where: Base-Base interactions energy: -599.196 where: short stacking energy: -241.191 Base-Backbone interact. energy: -0.451 local terms energy: -251.307202 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -65.110 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -816.364644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.364644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.426383 (E_RNA) where: Base-Base interactions energy: -564.286 where: short stacking energy: -219.067 Base-Backbone interact. energy: -1.830 local terms energy: -250.310797 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -57.530 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -790.438054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.438054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.300905 (E_RNA) where: Base-Base interactions energy: -543.278 where: short stacking energy: -228.229 Base-Backbone interact. energy: -1.721 local terms energy: -246.301856 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: 0.863 (S_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: 281 Temperature: 1.100000 Total energy: -770.881402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.881402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.159064 (E_RNA) where: Base-Base interactions energy: -532.015 where: short stacking energy: -214.711 Base-Backbone interact. energy: -1.970 local terms energy: -237.174156 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -60.378 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -759.769764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.769764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.059097 (E_RNA) where: Base-Base interactions energy: -525.552 where: short stacking energy: -222.590 Base-Backbone interact. energy: -1.425 local terms energy: -233.081529 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -55.421 Dist. restrs. and SS energy: 0.289 (S_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: 281 Temperature: 1.200000 Total energy: -698.085915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.085915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.965437 (E_RNA) where: Base-Base interactions energy: -487.824 where: short stacking energy: -204.058 Base-Backbone interact. energy: -1.935 local terms energy: -209.206170 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: 0.880 (S_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: 281 Temperature: 1.250000 Total energy: -683.336041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.336041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.732517 (E_RNA) where: Base-Base interactions energy: -456.578 where: short stacking energy: -185.914 Base-Backbone interact. energy: -0.843 local terms energy: -226.311341 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. 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: -628.340144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.340144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.862634 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -186.136 Base-Backbone interact. energy: 1.896 local terms energy: -192.230953 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.522 (S_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: -641.903571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.903571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.080668 (E_RNA) where: Base-Base interactions energy: -456.819 where: short stacking energy: -183.459 Base-Backbone interact. energy: 0.672 local terms energy: -190.934046 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -874.539449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.539449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.985968 (E_RNA) where: Base-Base interactions energy: -615.699 where: short stacking energy: -257.524 Base-Backbone interact. energy: -0.497 local terms energy: -258.789834 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -66.871 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -850.275278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.275278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.539276 (E_RNA) where: Base-Base interactions energy: -597.573 where: short stacking energy: -235.144 Base-Backbone interact. energy: 2.555 local terms energy: -255.521241 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -812.888461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.888461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.221944 (E_RNA) where: Base-Base interactions energy: -557.838 where: short stacking energy: -235.396 Base-Backbone interact. energy: -1.378 local terms energy: -254.006759 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -64.642 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -791.872918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.872918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.123442 (E_RNA) where: Base-Base interactions energy: -557.596 where: short stacking energy: -241.944 Base-Backbone interact. energy: -0.786 local terms energy: -233.741879 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -61.435 Dist. restrs. and SS energy: 0.251 (S_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: 282 Temperature: 1.100000 Total energy: -753.641015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.641015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.472833 (E_RNA) where: Base-Base interactions energy: -538.588 where: short stacking energy: -214.872 Base-Backbone interact. energy: -0.666 local terms energy: -215.218340 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -61.147 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -761.574710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.574710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.363390 (E_RNA) where: Base-Base interactions energy: -536.379 where: short stacking energy: -222.235 Base-Backbone interact. energy: -2.251 local terms energy: -223.732645 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -65.018 Dist. restrs. and SS energy: 0.789 (S_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: 282 Temperature: 1.200000 Total energy: -707.252914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.252914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.693717 (E_RNA) where: Base-Base interactions energy: -481.764 where: short stacking energy: -209.075 Base-Backbone interact. energy: -0.153 local terms energy: -225.776845 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: 0.441 (S_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: 282 Temperature: 1.250000 Total energy: -666.609285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.609285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.479962 (E_RNA) where: Base-Base interactions energy: -456.145 where: short stacking energy: -187.501 Base-Backbone interact. energy: -1.338 local terms energy: -209.997405 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.871 (S_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: -686.183683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.183683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.349849 (E_RNA) where: Base-Base interactions energy: -493.206 where: short stacking energy: -214.151 Base-Backbone interact. energy: 3.146 local terms energy: -201.289880 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. 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: -629.556024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.556024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.848679 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -176.673 Base-Backbone interact. energy: 0.367 local terms energy: -182.967859 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -869.204244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.204244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.470202 (E_RNA) where: Base-Base interactions energy: -615.402 where: short stacking energy: -243.962 Base-Backbone interact. energy: -3.726 local terms energy: -250.341693 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -68.408 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -844.606791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.606791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.192325 (E_RNA) where: Base-Base interactions energy: -617.535 where: short stacking energy: -242.212 Base-Backbone interact. energy: 0.039 local terms energy: -227.697000 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -810.143519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.143519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.420968 (E_RNA) where: Base-Base interactions energy: -560.867 where: short stacking energy: -243.536 Base-Backbone interact. energy: 1.384 local terms energy: -250.937515 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -63.771 Dist. restrs. and SS energy: 0.277 (S_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: 283 Temperature: 1.050000 Total energy: -792.191242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.191242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.145275 (E_RNA) where: Base-Base interactions energy: -560.118 where: short stacking energy: -213.242 Base-Backbone interact. energy: -2.177 local terms energy: -231.850011 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -58.719 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -758.764763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.764763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.032983 (E_RNA) where: Base-Base interactions energy: -535.630 where: short stacking energy: -200.764 Base-Backbone interact. energy: -0.509 local terms energy: -222.893868 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 0.268 (S_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: 283 Temperature: 1.150000 Total energy: -758.143177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.143177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.398324 (E_RNA) where: Base-Base interactions energy: -538.605 where: short stacking energy: -217.038 Base-Backbone interact. energy: -3.287 local terms energy: -216.506048 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: 0.255 (S_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: 283 Temperature: 1.200000 Total energy: -700.874457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.874457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.541414 (E_RNA) where: Base-Base interactions energy: -485.657 where: short stacking energy: -208.033 Base-Backbone interact. energy: -0.699 local terms energy: -215.185103 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 0.667 (S_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: 283 Temperature: 1.250000 Total energy: -702.866545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.866545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.285877 (E_RNA) where: Base-Base interactions energy: -492.812 where: short stacking energy: -208.157 Base-Backbone interact. energy: -1.311 local terms energy: -209.162921 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -683.244155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.244155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.007266 (E_RNA) where: Base-Base interactions energy: -504.642 where: short stacking energy: -195.487 Base-Backbone interact. energy: 0.663 local terms energy: -180.028161 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. 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: -656.318815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.318815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.843323 (E_RNA) where: Base-Base interactions energy: -496.523 where: short stacking energy: -201.437 Base-Backbone interact. energy: -0.010 local terms energy: -160.309437 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -869.674955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.674955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.082703 (E_RNA) where: Base-Base interactions energy: -605.731 where: short stacking energy: -275.650 Base-Backbone interact. energy: -2.385 local terms energy: -261.966560 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -73.099 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -842.855380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.855380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.511748 (E_RNA) where: Base-Base interactions energy: -594.689 where: short stacking energy: -235.726 Base-Backbone interact. energy: -0.572 local terms energy: -248.250789 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -64.015 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -807.546452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.546452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.062272 (E_RNA) where: Base-Base interactions energy: -573.874 where: short stacking energy: -237.073 Base-Backbone interact. energy: -1.144 local terms energy: -233.043717 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -67.813 Dist. restrs. and SS energy: 0.516 (S_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: 284 Temperature: 1.050000 Total energy: -777.440196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.440196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.676045 (E_RNA) where: Base-Base interactions energy: -555.063 where: short stacking energy: -221.654 Base-Backbone interact. energy: -1.751 local terms energy: -224.861408 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -63.464 Dist. restrs. and SS energy: 4.236 (S_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: 284 Temperature: 1.100000 Total energy: -790.859002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.859002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.299366 (E_RNA) where: Base-Base interactions energy: -553.090 where: short stacking energy: -225.945 Base-Backbone interact. energy: 1.662 local terms energy: -239.871469 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -64.224 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. 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: -767.804565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.804565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.249085 (E_RNA) where: Base-Base interactions energy: -539.294 where: short stacking energy: -218.804 Base-Backbone interact. energy: -0.848 local terms energy: -228.106756 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 0.445 (S_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: 284 Temperature: 1.200000 Total energy: -726.089418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.089418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.547818 (E_RNA) where: Base-Base interactions energy: -498.315 where: short stacking energy: -209.506 Base-Backbone interact. energy: -0.397 local terms energy: -227.835718 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: 0.458 (S_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: 284 Temperature: 1.250000 Total energy: -684.417682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.417682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.899451 (E_RNA) where: Base-Base interactions energy: -474.293 where: short stacking energy: -183.591 Base-Backbone interact. energy: -1.127 local terms energy: -209.479380 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. 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: -660.437157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.437157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.116466 (E_RNA) where: Base-Base interactions energy: -476.793 where: short stacking energy: -200.964 Base-Backbone interact. energy: -1.469 local terms energy: -182.853670 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -667.820187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.820187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.880723 (E_RNA) where: Base-Base interactions energy: -458.828 where: short stacking energy: -189.341 Base-Backbone interact. energy: -0.689 local terms energy: -209.363276 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -56.818 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -862.737267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.737267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.068745 (E_RNA) where: Base-Base interactions energy: -605.927 where: short stacking energy: -256.244 Base-Backbone interact. energy: 1.141 local terms energy: -258.282620 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -67.318 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -845.336711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.336711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.101230 (E_RNA) where: Base-Base interactions energy: -594.788 where: short stacking energy: -252.796 Base-Backbone interact. energy: -0.371 local terms energy: -250.942310 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -803.652915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.652915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.175187 (E_RNA) where: Base-Base interactions energy: -560.012 where: short stacking energy: -240.293 Base-Backbone interact. energy: -0.758 local terms energy: -243.406150 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -69.019 Dist. restrs. and SS energy: 0.522 (S_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: 285 Temperature: 1.050000 Total energy: -816.381053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.381053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.035992 (E_RNA) where: Base-Base interactions energy: -560.247 where: short stacking energy: -220.857 Base-Backbone interact. energy: 1.375 local terms energy: -258.164579 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -68.942 Dist. restrs. and SS energy: 0.655 (S_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: 285 Temperature: 1.100000 Total energy: -788.958410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.958410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.936724 (E_RNA) where: Base-Base interactions energy: -551.280 where: short stacking energy: -217.194 Base-Backbone interact. energy: 4.035 local terms energy: -242.691722 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -68.416 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. 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: -754.710643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.710643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.211864 (E_RNA) where: Base-Base interactions energy: -512.559 where: short stacking energy: -214.907 Base-Backbone interact. energy: 0.366 local terms energy: -243.019027 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 0.501 (S_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: 285 Temperature: 1.200000 Total energy: -708.123435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.123435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.512799 (E_RNA) where: Base-Base interactions energy: -498.085 where: short stacking energy: -209.452 Base-Backbone interact. energy: 1.690 local terms energy: -213.117553 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -60.914 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -674.889655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.889655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.245239 (E_RNA) where: Base-Base interactions energy: -476.666 where: short stacking energy: -210.624 Base-Backbone interact. energy: 1.728 local terms energy: -200.307659 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: 0.356 (S_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: 285 Temperature: 1.300000 Total energy: -657.672811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.672811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.299783 (E_RNA) where: Base-Base interactions energy: -465.653 where: short stacking energy: -206.612 Base-Backbone interact. energy: -1.225 local terms energy: -191.421502 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -645.627387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.627387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.143720 (E_RNA) where: Base-Base interactions energy: -458.140 where: short stacking energy: -181.802 Base-Backbone interact. energy: -0.753 local terms energy: -187.250618 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -868.649718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.649718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.043210 (E_RNA) where: Base-Base interactions energy: -610.089 where: short stacking energy: -254.125 Base-Backbone interact. energy: -0.027 local terms energy: -258.927437 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -54.748 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -68.381 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -856.059334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.059334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.388051 (E_RNA) where: Base-Base interactions energy: -592.959 where: short stacking energy: -250.267 Base-Backbone interact. energy: -0.079 local terms energy: -263.350155 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -76.055 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -802.782529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.782529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.511111 (E_RNA) where: Base-Base interactions energy: -567.261 where: short stacking energy: -249.582 Base-Backbone interact. energy: 0.516 local terms energy: -236.765895 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -815.293206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.293206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.427238 (E_RNA) where: Base-Base interactions energy: -559.142 where: short stacking energy: -238.013 Base-Backbone interact. energy: -1.564 local terms energy: -254.720854 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -66.405 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -816.309010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.309010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.694177 (E_RNA) where: Base-Base interactions energy: -576.422 where: short stacking energy: -225.869 Base-Backbone interact. energy: 1.607 local terms energy: -241.879610 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -64.637 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. 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: -752.765896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.765896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.940921 (E_RNA) where: Base-Base interactions energy: -518.186 where: short stacking energy: -235.866 Base-Backbone interact. energy: -0.564 local terms energy: -235.190781 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -68.974 Dist. restrs. and SS energy: 1.175 (S_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: 286 Temperature: 1.200000 Total energy: -704.789936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.789936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.353859 (E_RNA) where: Base-Base interactions energy: -493.301 where: short stacking energy: -210.502 Base-Backbone interact. energy: 3.332 local terms energy: -215.384205 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -679.786039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.786039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.615140 (E_RNA) where: Base-Base interactions energy: -471.556 where: short stacking energy: -200.336 Base-Backbone interact. energy: -0.943 local terms energy: -208.116070 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -666.801719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.801719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.884402 (E_RNA) where: Base-Base interactions energy: -476.612 where: short stacking energy: -193.701 Base-Backbone interact. energy: -1.175 local terms energy: -190.097285 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 1.083 (S_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: 286 Temperature: 1.350000 Total energy: -616.095170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.095170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.792844 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.127 local terms energy: -196.223686 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -861.798051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.798051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.481098 (E_RNA) where: Base-Base interactions energy: -600.555 where: short stacking energy: -256.933 Base-Backbone interact. energy: -1.165 local terms energy: -260.760550 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -71.529 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -837.179859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.179859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.916516 (E_RNA) where: Base-Base interactions energy: -590.201 where: short stacking energy: -244.152 Base-Backbone interact. energy: -1.371 local terms energy: -246.344876 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -67.003 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -817.954683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.954683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.330471 (E_RNA) where: Base-Base interactions energy: -564.930 where: short stacking energy: -225.611 Base-Backbone interact. energy: -0.954 local terms energy: -252.446770 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -792.883920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.883920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.597010 (E_RNA) where: Base-Base interactions energy: -552.322 where: short stacking energy: -243.174 Base-Backbone interact. energy: -0.165 local terms energy: -241.110648 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -799.070589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.070589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.387414 (E_RNA) where: Base-Base interactions energy: -569.383 where: short stacking energy: -230.911 Base-Backbone interact. energy: 0.355 local terms energy: -230.359917 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -65.140 Dist. restrs. and SS energy: 0.317 (S_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: 287 Temperature: 1.150000 Total energy: -715.536105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.536105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.072276 (E_RNA) where: Base-Base interactions energy: -494.698 where: short stacking energy: -202.869 Base-Backbone interact. energy: -0.496 local terms energy: -220.878825 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -718.720166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.720166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.225615 (E_RNA) where: Base-Base interactions energy: -497.238 where: short stacking energy: -206.371 Base-Backbone interact. energy: -1.082 local terms energy: -221.906030 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -688.951795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.951795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.073221 (E_RNA) where: Base-Base interactions energy: -470.289 where: short stacking energy: -196.608 Base-Backbone interact. energy: -1.354 local terms energy: -217.430454 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -687.163009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.163009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.323207 (E_RNA) where: Base-Base interactions energy: -498.630 where: short stacking energy: -196.304 Base-Backbone interact. energy: -2.945 local terms energy: -186.748235 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 1.160 (S_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: 287 Temperature: 1.350000 Total energy: -636.981524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.981524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.246154 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -182.339 Base-Backbone interact. energy: -2.888 local terms energy: -199.916824 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -853.239955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.239955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.672541 (E_RNA) where: Base-Base interactions energy: -591.832 where: short stacking energy: -244.407 Base-Backbone interact. energy: -0.380 local terms energy: -261.461132 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -72.496 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -852.908935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.908935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.545465 (E_RNA) where: Base-Base interactions energy: -594.219 where: short stacking energy: -247.456 Base-Backbone interact. energy: -1.557 local terms energy: -257.769378 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -67.955 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -816.550502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.550502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.153225 (E_RNA) where: Base-Base interactions energy: -577.120 where: short stacking energy: -252.934 Base-Backbone interact. energy: -1.461 local terms energy: -238.571753 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -777.357777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.357777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.037278 (E_RNA) where: Base-Base interactions energy: -538.560 where: short stacking energy: -222.029 Base-Backbone interact. energy: 0.021 local terms energy: -239.498977 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -62.283 Dist. restrs. and SS energy: 0.680 (S_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: 288 Temperature: 1.100000 Total energy: -804.502582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.502582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.656981 (E_RNA) where: Base-Base interactions energy: -563.867 where: short stacking energy: -221.528 Base-Backbone interact. energy: -0.460 local terms energy: -240.330000 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.154 (S_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: 288 Temperature: 1.150000 Total energy: -702.135240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.135240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.619013 (E_RNA) where: Base-Base interactions energy: -489.540 where: short stacking energy: -194.238 Base-Backbone interact. energy: -0.472 local terms energy: -212.606821 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -699.259516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.259516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.600714 (E_RNA) where: Base-Base interactions energy: -476.025 where: short stacking energy: -205.701 Base-Backbone interact. energy: -0.509 local terms energy: -223.066640 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.341 (S_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: 288 Temperature: 1.250000 Total energy: -697.378355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.378355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.605338 (E_RNA) where: Base-Base interactions energy: -475.839 where: short stacking energy: -206.695 Base-Backbone interact. energy: 1.345 local terms energy: -224.110608 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -54.205 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -691.682888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.682888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.657233 (E_RNA) where: Base-Base interactions energy: -487.781 where: short stacking energy: -209.136 Base-Backbone interact. energy: -1.949 local terms energy: -202.926837 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.974 (S_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: 288 Temperature: 1.350000 Total energy: -618.825348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.825348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.275882 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -164.198 Base-Backbone interact. energy: 0.742 local terms energy: -193.535080 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -865.863966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.863966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.277974 (E_RNA) where: Base-Base interactions energy: -595.119 where: short stacking energy: -253.111 Base-Backbone interact. energy: -2.124 local terms energy: -269.034528 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -78.396 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -844.320774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.320774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.803885 (E_RNA) where: Base-Base interactions energy: -592.634 where: short stacking energy: -243.551 Base-Backbone interact. energy: -1.250 local terms energy: -250.919510 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -65.760 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -830.931904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.931904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.864278 (E_RNA) where: Base-Base interactions energy: -575.025 where: short stacking energy: -260.883 Base-Backbone interact. energy: -2.238 local terms energy: -254.600651 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -77.729 Dist. restrs. and SS energy: 0.932 (S_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: 289 Temperature: 1.050000 Total energy: -815.583581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.583581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.418595 (E_RNA) where: Base-Base interactions energy: -568.046 where: short stacking energy: -231.520 Base-Backbone interact. energy: -1.327 local terms energy: -247.045689 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -61.718 Dist. restrs. and SS energy: 0.835 (S_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: 289 Temperature: 1.100000 Total energy: -739.305485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.305485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.828904 (E_RNA) where: Base-Base interactions energy: -521.720 where: short stacking energy: -203.740 Base-Backbone interact. energy: 0.839 local terms energy: -219.947980 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 1.523 (S_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: 289 Temperature: 1.150000 Total energy: -720.434160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.434160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.807710 (E_RNA) where: Base-Base interactions energy: -504.587 where: short stacking energy: -212.255 Base-Backbone interact. energy: -1.041 local terms energy: -215.180184 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -55.297 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -685.754728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.754728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.669298 (E_RNA) where: Base-Base interactions energy: -464.661 where: short stacking energy: -206.774 Base-Backbone interact. energy: -0.532 local terms energy: -221.476634 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -61.499 Dist. restrs. and SS energy: 0.915 (S_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: 289 Temperature: 1.250000 Total energy: -683.890261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.890261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.945787 (E_RNA) where: Base-Base interactions energy: -487.743 where: short stacking energy: -195.614 Base-Backbone interact. energy: -2.986 local terms energy: -194.216407 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 1.056 (S_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: 289 Temperature: 1.300000 Total energy: -679.374479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.374479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.564288 (E_RNA) where: Base-Base interactions energy: -480.973 where: short stacking energy: -193.654 Base-Backbone interact. energy: -2.043 local terms energy: -197.549078 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -54.407 Dist. restrs. and SS energy: 1.190 (S_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: 289 Temperature: 1.350000 Total energy: -628.548652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.548652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.978159 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -165.807 Base-Backbone interact. energy: 0.118 local terms energy: -199.324637 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -864.312803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.312803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.463328 (E_RNA) where: Base-Base interactions energy: -597.440 where: short stacking energy: -250.062 Base-Backbone interact. energy: -2.638 local terms energy: -264.385650 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -851.189671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.189671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.731585 (E_RNA) where: Base-Base interactions energy: -593.428 where: short stacking energy: -254.756 Base-Backbone interact. energy: 0.044 local terms energy: -258.347923 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -71.719 Dist. restrs. and SS energy: 0.542 (S_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: 290 Temperature: 1.000000 Total energy: -835.153832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.153832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.023492 (E_RNA) where: Base-Base interactions energy: -593.405 where: short stacking energy: -258.929 Base-Backbone interact. energy: 1.577 local terms energy: -244.194899 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -71.899 Dist. restrs. and SS energy: 0.870 (S_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: 290 Temperature: 1.050000 Total energy: -833.606362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.606362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.962297 (E_RNA) where: Base-Base interactions energy: -580.194 where: short stacking energy: -232.613 Base-Backbone interact. energy: 0.619 local terms energy: -254.387443 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -69.409 Dist. restrs. and SS energy: 0.356 (S_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: 290 Temperature: 1.100000 Total energy: -730.750502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.750502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.116828 (E_RNA) where: Base-Base interactions energy: -497.144 where: short stacking energy: -207.461 Base-Backbone interact. energy: -0.502 local terms energy: -233.470936 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -54.154 Dist. restrs. and SS energy: 0.366 (S_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: 290 Temperature: 1.150000 Total energy: -720.462787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.462787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.163969 (E_RNA) where: Base-Base interactions energy: -515.004 where: short stacking energy: -209.280 Base-Backbone interact. energy: -4.167 local terms energy: -201.992548 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -717.947757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.947757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.183412 (E_RNA) where: Base-Base interactions energy: -516.539 where: short stacking energy: -208.266 Base-Backbone interact. energy: -1.285 local terms energy: -200.359044 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -59.912 Dist. restrs. and SS energy: 0.236 (S_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: 290 Temperature: 1.250000 Total energy: -712.549683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.549683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.884521 (E_RNA) where: Base-Base interactions energy: -490.315 where: short stacking energy: -183.306 Base-Backbone interact. energy: 0.337 local terms energy: -223.906506 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -58.273 Dist. restrs. and SS energy: 1.335 (S_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: 290 Temperature: 1.300000 Total energy: -660.308778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.308778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.694330 (E_RNA) where: Base-Base interactions energy: -463.461 where: short stacking energy: -189.083 Base-Backbone interact. energy: -1.986 local terms energy: -195.247156 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -646.577439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.577439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.383622 (E_RNA) where: Base-Base interactions energy: -460.053 where: short stacking energy: -184.589 Base-Backbone interact. energy: -0.563 local terms energy: -186.767244 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -871.314838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.314838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.505989 (E_RNA) where: Base-Base interactions energy: -609.525 where: short stacking energy: -253.698 Base-Backbone interact. energy: -2.101 local terms energy: -259.879507 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -69.449 Dist. restrs. and SS energy: 0.191 (S_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: 291 Temperature: 0.950000 Total energy: -852.965969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.965969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.271380 (E_RNA) where: Base-Base interactions energy: -597.781 where: short stacking energy: -239.188 Base-Backbone interact. energy: -1.415 local terms energy: -254.075363 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -74.665 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -830.994484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.994484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.128216 (E_RNA) where: Base-Base interactions energy: -575.371 where: short stacking energy: -229.363 Base-Backbone interact. energy: -1.370 local terms energy: -254.386962 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -67.519 Dist. restrs. and SS energy: 0.134 (S_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: 291 Temperature: 1.050000 Total energy: -802.153161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.153161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.658057 (E_RNA) where: Base-Base interactions energy: -563.574 where: short stacking energy: -223.513 Base-Backbone interact. energy: 0.449 local terms energy: -239.533549 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 0.505 (S_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: 291 Temperature: 1.100000 Total energy: -743.972185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.972185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.391355 (E_RNA) where: Base-Base interactions energy: -517.965 where: short stacking energy: -223.345 Base-Backbone interact. energy: -0.796 local terms energy: -225.630566 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: 0.419 (S_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: 291 Temperature: 1.150000 Total energy: -747.010741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.010741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.055349 (E_RNA) where: Base-Base interactions energy: -519.374 where: short stacking energy: -222.700 Base-Backbone interact. energy: -0.067 local terms energy: -228.614117 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -57.433 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -705.485583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.485583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.094901 (E_RNA) where: Base-Base interactions energy: -498.513 where: short stacking energy: -220.356 Base-Backbone interact. energy: 0.044 local terms energy: -207.626181 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 0.609 (S_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: 291 Temperature: 1.250000 Total energy: -659.697827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.697827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.151993 (E_RNA) where: Base-Base interactions energy: -467.552 where: short stacking energy: -193.590 Base-Backbone interact. energy: 0.454 local terms energy: -194.053551 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -712.517116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.517116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.048515 (E_RNA) where: Base-Base interactions energy: -505.958 where: short stacking energy: -197.343 Base-Backbone interact. energy: -1.343 local terms energy: -205.747744 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -54.351 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -601.078929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.078929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.392928 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.591 local terms energy: -173.256174 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -861.407663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.407663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.566240 (E_RNA) where: Base-Base interactions energy: -616.556 where: short stacking energy: -238.620 Base-Backbone interact. energy: -1.184 local terms energy: -243.826399 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -60.230 Dist. restrs. and SS energy: 0.159 (S_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: 292 Temperature: 0.950000 Total energy: -856.866267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.866267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.608447 (E_RNA) where: Base-Base interactions energy: -597.201 where: short stacking energy: -249.497 Base-Backbone interact. energy: 0.682 local terms energy: -261.089930 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -67.794 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -831.804953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.804953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.737301 (E_RNA) where: Base-Base interactions energy: -591.356 where: short stacking energy: -250.466 Base-Backbone interact. energy: 3.792 local terms energy: -245.173631 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -70.251 Dist. restrs. and SS energy: 0.932 (S_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: 292 Temperature: 1.050000 Total energy: -808.979884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.979884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.118056 (E_RNA) where: Base-Base interactions energy: -559.245 where: short stacking energy: -228.228 Base-Backbone interact. energy: -1.038 local terms energy: -249.834773 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -69.976 Dist. restrs. and SS energy: 1.138 (S_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: -762.785913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.785913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.022677 (E_RNA) where: Base-Base interactions energy: -533.612 where: short stacking energy: -217.475 Base-Backbone interact. energy: -0.709 local terms energy: -228.702021 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -55.914 Dist. restrs. and SS energy: 0.237 (S_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: 292 Temperature: 1.150000 Total energy: -745.268216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.268216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.566866 (E_RNA) where: Base-Base interactions energy: -523.334 where: short stacking energy: -225.984 Base-Backbone interact. energy: -0.032 local terms energy: -222.200704 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -685.084535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.084535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.460056 (E_RNA) where: Base-Base interactions energy: -477.671 where: short stacking energy: -193.656 Base-Backbone interact. energy: -0.593 local terms energy: -207.196038 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 0.376 (S_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: 292 Temperature: 1.250000 Total energy: -675.043625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.043625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.716874 (E_RNA) where: Base-Base interactions energy: -476.160 where: short stacking energy: -190.281 Base-Backbone interact. energy: 1.008 local terms energy: -200.564668 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -662.659270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.659270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.560093 (E_RNA) where: Base-Base interactions energy: -452.836 where: short stacking energy: -195.347 Base-Backbone interact. energy: 2.619 local terms energy: -214.343356 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 1.901 (S_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: 292 Temperature: 1.350000 Total energy: -623.326266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.326266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.039269 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -161.950 Base-Backbone interact. energy: 0.185 local terms energy: -200.654522 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -854.357277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.357277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.972627 (E_RNA) where: Base-Base interactions energy: -595.359 where: short stacking energy: -233.212 Base-Backbone interact. energy: -1.279 local terms energy: -258.335207 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -65.538 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -838.772549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.772549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.304446 (E_RNA) where: Base-Base interactions energy: -581.964 where: short stacking energy: -231.058 Base-Backbone interact. energy: -1.122 local terms energy: -256.218622 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -64.651 Dist. restrs. and SS energy: 0.532 (S_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: 293 Temperature: 1.000000 Total energy: -823.673231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.673231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.554519 (E_RNA) where: Base-Base interactions energy: -574.797 where: short stacking energy: -229.629 Base-Backbone interact. energy: -1.219 local terms energy: -250.538674 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: 2.881 (S_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: 293 Temperature: 1.050000 Total energy: -792.413370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.413370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.969392 (E_RNA) where: Base-Base interactions energy: -543.132 where: short stacking energy: -226.727 Base-Backbone interact. energy: 0.267 local terms energy: -250.103982 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -69.951 Dist. restrs. and SS energy: 0.556 (S_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: 293 Temperature: 1.100000 Total energy: -740.185047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.185047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.541694 (E_RNA) where: Base-Base interactions energy: -523.349 where: short stacking energy: -215.120 Base-Backbone interact. energy: -0.109 local terms energy: -217.083584 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -55.436 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -725.922946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.922946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.248949 (E_RNA) where: Base-Base interactions energy: -492.686 where: short stacking energy: -201.582 Base-Backbone interact. energy: -1.455 local terms energy: -232.108186 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -56.483 Dist. restrs. and SS energy: 0.326 (S_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: 293 Temperature: 1.200000 Total energy: -710.112634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.112634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.302883 (E_RNA) where: Base-Base interactions energy: -486.945 where: short stacking energy: -210.360 Base-Backbone interact. energy: -0.649 local terms energy: -222.709249 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.190 (S_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: 293 Temperature: 1.250000 Total energy: -641.299862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.299862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.046196 (E_RNA) where: Base-Base interactions energy: -437.514 where: short stacking energy: -178.060 Base-Backbone interact. energy: 1.691 local terms energy: -206.223170 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -681.036183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.036183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.887677 (E_RNA) where: Base-Base interactions energy: -482.610 where: short stacking energy: -199.117 Base-Backbone interact. energy: 1.180 local terms energy: -200.457421 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.851 (S_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: 293 Temperature: 1.350000 Total energy: -649.097473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.097473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.769985 (E_RNA) where: Base-Base interactions energy: -463.792 where: short stacking energy: -179.267 Base-Backbone interact. energy: -1.272 local terms energy: -184.706584 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -860.641352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.641352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.930539 (E_RNA) where: Base-Base interactions energy: -606.266 where: short stacking energy: -233.662 Base-Backbone interact. energy: -2.615 local terms energy: -252.050030 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -836.675606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.675606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.807743 (E_RNA) where: Base-Base interactions energy: -583.779 where: short stacking energy: -245.992 Base-Backbone interact. energy: -1.557 local terms energy: -251.472261 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: 0.132 (S_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: 294 Temperature: 1.000000 Total energy: -816.665129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.665129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.482894 (E_RNA) where: Base-Base interactions energy: -591.073 where: short stacking energy: -228.417 Base-Backbone interact. energy: 0.350 local terms energy: -226.759986 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: 0.818 (S_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: 294 Temperature: 1.050000 Total energy: -820.819456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.819456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.276733 (E_RNA) where: Base-Base interactions energy: -564.529 where: short stacking energy: -250.986 Base-Backbone interact. energy: -1.360 local terms energy: -255.387572 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -73.501 Dist. restrs. and SS energy: 0.457 (S_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: 294 Temperature: 1.100000 Total energy: -759.691233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.691233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.220081 (E_RNA) where: Base-Base interactions energy: -527.586 where: short stacking energy: -225.711 Base-Backbone interact. energy: 0.920 local terms energy: -233.554399 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -58.204 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -706.677944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.677944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.970016 (E_RNA) where: Base-Base interactions energy: -489.653 where: short stacking energy: -199.909 Base-Backbone interact. energy: 1.723 local terms energy: -220.040284 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -56.359 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. 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: -679.347045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.347045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.078504 (E_RNA) where: Base-Base interactions energy: -464.930 where: short stacking energy: -187.812 Base-Backbone interact. energy: 0.992 local terms energy: -216.140367 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.731 (S_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: 294 Temperature: 1.250000 Total energy: -704.134675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.134675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.413846 (E_RNA) where: Base-Base interactions energy: -497.375 where: short stacking energy: -209.523 Base-Backbone interact. energy: -1.069 local terms energy: -205.970064 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -59.677 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -657.350482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.350482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.948840 (E_RNA) where: Base-Base interactions energy: -462.942 where: short stacking energy: -196.174 Base-Backbone interact. energy: -1.594 local terms energy: -193.413274 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.598 (S_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: 294 Temperature: 1.350000 Total energy: -630.899503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.899503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.006453 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -185.819 Base-Backbone interact. energy: -0.632 local terms energy: -201.581312 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -868.380690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.380690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.455688 (E_RNA) where: Base-Base interactions energy: -612.850 where: short stacking energy: -241.518 Base-Backbone interact. energy: -2.928 local terms energy: -252.677783 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -64.770 Dist. restrs. and SS energy: 0.075 (S_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: 295 Temperature: 0.950000 Total energy: -858.415143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.415143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.545762 (E_RNA) where: Base-Base interactions energy: -605.260 where: short stacking energy: -239.157 Base-Backbone interact. energy: -2.731 local terms energy: -250.554756 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -67.640 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -825.170757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.170757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.876928 (E_RNA) where: Base-Base interactions energy: -587.814 where: short stacking energy: -247.934 Base-Backbone interact. energy: -1.128 local terms energy: -236.934775 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -67.547 Dist. restrs. and SS energy: 0.706 (S_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: 295 Temperature: 1.050000 Total energy: -797.462112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.462112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.564389 (E_RNA) where: Base-Base interactions energy: -547.570 where: short stacking energy: -222.949 Base-Backbone interact. energy: -0.380 local terms energy: -250.614240 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: 1.102 (S_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: 295 Temperature: 1.100000 Total energy: -745.960137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.960137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.266677 (E_RNA) where: Base-Base interactions energy: -533.496 where: short stacking energy: -224.071 Base-Backbone interact. energy: -0.051 local terms energy: -212.719488 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -774.202777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.202777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.582675 (E_RNA) where: Base-Base interactions energy: -532.779 where: short stacking energy: -227.724 Base-Backbone interact. energy: -1.400 local terms energy: -240.403158 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -707.696676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.696676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.170981 (E_RNA) where: Base-Base interactions energy: -485.808 where: short stacking energy: -205.055 Base-Backbone interact. energy: -1.830 local terms energy: -220.532166 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: 0.474 (S_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: 295 Temperature: 1.250000 Total energy: -677.276068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.276068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.710376 (E_RNA) where: Base-Base interactions energy: -466.580 where: short stacking energy: -199.822 Base-Backbone interact. energy: -0.031 local terms energy: -212.099322 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -638.194161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.194161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.806019 (E_RNA) where: Base-Base interactions energy: -464.029 where: short stacking energy: -180.063 Base-Backbone interact. energy: 1.516 local terms energy: -176.293342 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.612 (S_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: 295 Temperature: 1.350000 Total energy: -599.950360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.950360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.562534 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -173.102 Base-Backbone interact. energy: 0.488 local terms energy: -173.442417 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.612 (S_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: 296 Temperature: 0.900000 Total energy: -880.658623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.658623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.292741 (E_RNA) where: Base-Base interactions energy: -634.864 where: short stacking energy: -239.389 Base-Backbone interact. energy: 0.443 local terms energy: -246.871005 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -63.195 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -850.714040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.714040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.946781 (E_RNA) where: Base-Base interactions energy: -597.170 where: short stacking energy: -250.217 Base-Backbone interact. energy: -0.573 local terms energy: -253.203493 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -69.123 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -838.336876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.336876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.065076 (E_RNA) where: Base-Base interactions energy: -598.662 where: short stacking energy: -239.296 Base-Backbone interact. energy: -0.845 local terms energy: -239.558720 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -62.713 Dist. restrs. and SS energy: 0.728 (S_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: 296 Temperature: 1.050000 Total energy: -789.037397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.037397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.134126 (E_RNA) where: Base-Base interactions energy: -551.477 where: short stacking energy: -235.769 Base-Backbone interact. energy: 0.791 local terms energy: -238.448704 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -68.097 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -777.310917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.310917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.702676 (E_RNA) where: Base-Base interactions energy: -539.848 where: short stacking energy: -229.116 Base-Backbone interact. energy: -1.942 local terms energy: -235.912710 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -65.233 Dist. restrs. and SS energy: 0.392 (S_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: 296 Temperature: 1.150000 Total energy: -741.415818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.415818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.704124 (E_RNA) where: Base-Base interactions energy: -521.919 where: short stacking energy: -219.102 Base-Backbone interact. energy: 0.535 local terms energy: -221.319442 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -720.204086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.204086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.577624 (E_RNA) where: Base-Base interactions energy: -499.822 where: short stacking energy: -209.584 Base-Backbone interact. energy: -1.311 local terms energy: -219.444929 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -56.222 Dist. restrs. and SS energy: 0.374 (S_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: 296 Temperature: 1.250000 Total energy: -687.053492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.053492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.135145 (E_RNA) where: Base-Base interactions energy: -492.140 where: short stacking energy: -183.324 Base-Backbone interact. energy: -1.600 local terms energy: -193.395558 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -646.823449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.823449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.274985 (E_RNA) where: Base-Base interactions energy: -454.387 where: short stacking energy: -195.330 Base-Backbone interact. energy: 0.677 local terms energy: -193.564584 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.452 (S_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: 296 Temperature: 1.350000 Total energy: -633.529140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.529140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.356879 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -179.570 Base-Backbone interact. energy: -0.542 local terms energy: -202.879587 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.828 (S_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: 297 Temperature: 0.900000 Total energy: -869.918630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.918630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.193569 (E_RNA) where: Base-Base interactions energy: -622.793 where: short stacking energy: -239.334 Base-Backbone interact. energy: 2.888 local terms energy: -250.288287 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -64.973 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. 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: -845.165100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.165100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.545838 (E_RNA) where: Base-Base interactions energy: -596.953 where: short stacking energy: -244.668 Base-Backbone interact. energy: -1.153 local terms energy: -247.440146 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -70.978 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -839.776211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.776211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.479195 (E_RNA) where: Base-Base interactions energy: -598.755 where: short stacking energy: -249.804 Base-Backbone interact. energy: -0.610 local terms energy: -241.114679 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: 0.703 (S_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: 297 Temperature: 1.050000 Total energy: -778.157323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.157323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.447384 (E_RNA) where: Base-Base interactions energy: -543.285 where: short stacking energy: -236.138 Base-Backbone interact. energy: -0.929 local terms energy: -234.233233 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -67.780 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -761.189369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.189369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.960035 (E_RNA) where: Base-Base interactions energy: -519.881 where: short stacking energy: -229.449 Base-Backbone interact. energy: -2.155 local terms energy: -239.924369 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: 0.771 (S_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: 297 Temperature: 1.150000 Total energy: -733.474571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.474571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.333984 (E_RNA) where: Base-Base interactions energy: -507.641 where: short stacking energy: -226.207 Base-Backbone interact. energy: -0.671 local terms energy: -226.021904 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -678.423908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.423908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.728875 (E_RNA) where: Base-Base interactions energy: -478.226 where: short stacking energy: -192.606 Base-Backbone interact. energy: -0.244 local terms energy: -201.259140 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: 1.305 (S_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: 297 Temperature: 1.250000 Total energy: -680.778892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.778892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.688916 (E_RNA) where: Base-Base interactions energy: -499.369 where: short stacking energy: -198.786 Base-Backbone interact. energy: -2.374 local terms energy: -179.945417 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -621.828236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.828236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.507318 (E_RNA) where: Base-Base interactions energy: -435.494 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.521 local terms energy: -186.492269 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.679 (S_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: 297 Temperature: 1.350000 Total energy: -612.902905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.902905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.498497 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -174.809 Base-Backbone interact. energy: -0.313 local terms energy: -188.397639 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 0.596 (S_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: 298 Temperature: 0.900000 Total energy: -860.009386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.009386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.237525 (E_RNA) where: Base-Base interactions energy: -615.384 where: short stacking energy: -257.531 Base-Backbone interact. energy: 1.871 local terms energy: -247.725297 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -65.269 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. 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: -836.516174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.516174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.044569 (E_RNA) where: Base-Base interactions energy: -594.495 where: short stacking energy: -242.891 Base-Backbone interact. energy: 0.139 local terms energy: -242.688544 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -66.302 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -824.383396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.383396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.835344 (E_RNA) where: Base-Base interactions energy: -584.928 where: short stacking energy: -234.469 Base-Backbone interact. energy: -0.922 local terms energy: -239.985246 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -61.160 Dist. restrs. and SS energy: 1.452 (S_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: 298 Temperature: 1.050000 Total energy: -801.813093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.813093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.222208 (E_RNA) where: Base-Base interactions energy: -563.812 where: short stacking energy: -229.085 Base-Backbone interact. energy: -0.986 local terms energy: -237.423484 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -63.619 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -783.152576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.152576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.794258 (E_RNA) where: Base-Base interactions energy: -547.613 where: short stacking energy: -223.525 Base-Backbone interact. energy: -1.031 local terms energy: -235.149412 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: 0.642 (S_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: 298 Temperature: 1.150000 Total energy: -719.535509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.535509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.704770 (E_RNA) where: Base-Base interactions energy: -497.599 where: short stacking energy: -215.853 Base-Backbone interact. energy: -1.294 local terms energy: -221.812143 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -59.158 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -696.775102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.775102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.388999 (E_RNA) where: Base-Base interactions energy: -482.794 where: short stacking energy: -209.810 Base-Backbone interact. energy: 1.430 local terms energy: -216.024492 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: 0.614 (S_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: 298 Temperature: 1.250000 Total energy: -670.149565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.149565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.631210 (E_RNA) where: Base-Base interactions energy: -463.392 where: short stacking energy: -186.167 Base-Backbone interact. energy: -0.850 local terms energy: -206.388556 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.482 (S_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: 298 Temperature: 1.300000 Total energy: -672.437842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.437842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.757191 (E_RNA) where: Base-Base interactions energy: -465.228 where: short stacking energy: -202.459 Base-Backbone interact. energy: -1.280 local terms energy: -207.249559 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -592.997823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.997823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837753 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.586 local terms energy: -180.095210 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.840 (S_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: 299 Temperature: 0.900000 Total energy: -876.692668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.692668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.714073 (E_RNA) where: Base-Base interactions energy: -628.846 where: short stacking energy: -257.226 Base-Backbone interact. energy: -1.655 local terms energy: -247.213538 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -65.066 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. 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: -856.497716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.497716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.704169 (E_RNA) where: Base-Base interactions energy: -596.058 where: short stacking energy: -250.135 Base-Backbone interact. energy: -0.616 local terms energy: -260.029510 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -71.771 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -835.009263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.009263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.742673 (E_RNA) where: Base-Base interactions energy: -588.150 where: short stacking energy: -249.605 Base-Backbone interact. energy: -0.124 local terms energy: -247.469125 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -70.123 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -815.528911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.528911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.721974 (E_RNA) where: Base-Base interactions energy: -566.804 where: short stacking energy: -251.959 Base-Backbone interact. energy: 0.733 local terms energy: -249.650823 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -63.495 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -741.746206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.746206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.992271 (E_RNA) where: Base-Base interactions energy: -516.039 where: short stacking energy: -236.644 Base-Backbone interact. energy: 0.679 local terms energy: -227.632122 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -62.818 Dist. restrs. and SS energy: 1.246 (S_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: 299 Temperature: 1.150000 Total energy: -742.993050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.993050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.355465 (E_RNA) where: Base-Base interactions energy: -511.079 where: short stacking energy: -218.173 Base-Backbone interact. energy: -0.425 local terms energy: -231.851917 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -63.090 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -702.604344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.604344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.069296 (E_RNA) where: Base-Base interactions energy: -501.478 where: short stacking energy: -208.014 Base-Backbone interact. energy: 0.608 local terms energy: -202.199211 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 0.465 (S_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: 299 Temperature: 1.250000 Total energy: -663.544924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.544924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.997943 (E_RNA) where: Base-Base interactions energy: -468.803 where: short stacking energy: -184.309 Base-Backbone interact. energy: 1.186 local terms energy: -196.381194 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.453 (S_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: 299 Temperature: 1.300000 Total energy: -640.570594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.570594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.144673 (E_RNA) where: Base-Base interactions energy: -466.944 where: short stacking energy: -180.468 Base-Backbone interact. energy: 0.803 local terms energy: -175.003652 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -617.711075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.711075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.024071 (E_RNA) where: Base-Base interactions energy: -438.694 where: short stacking energy: -172.130 Base-Backbone interact. energy: -1.343 local terms energy: -177.987953 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -856.590907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.590907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.769252 (E_RNA) where: Base-Base interactions energy: -599.465 where: short stacking energy: -234.613 Base-Backbone interact. energy: -2.101 local terms energy: -255.203061 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -64.145 Dist. restrs. and SS energy: 0.178 (S_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: 300 Temperature: 0.950000 Total energy: -858.033288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.033288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.221322 (E_RNA) where: Base-Base interactions energy: -612.527 where: short stacking energy: -245.037 Base-Backbone interact. energy: -0.018 local terms energy: -245.677173 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -66.594 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -830.552943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.552943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.033209 (E_RNA) where: Base-Base interactions energy: -592.960 where: short stacking energy: -231.884 Base-Backbone interact. energy: 1.823 local terms energy: -239.895564 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -67.199 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -812.272680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.272680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.968897 (E_RNA) where: Base-Base interactions energy: -563.863 where: short stacking energy: -230.180 Base-Backbone interact. energy: -1.093 local terms energy: -248.013019 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: 0.696 (S_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: 300 Temperature: 1.100000 Total energy: -776.768338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.768338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.025155 (E_RNA) where: Base-Base interactions energy: -532.899 where: short stacking energy: -230.419 Base-Backbone interact. energy: 1.673 local terms energy: -245.799364 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -723.358673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.358673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.644914 (E_RNA) where: Base-Base interactions energy: -496.892 where: short stacking energy: -209.938 Base-Backbone interact. energy: 3.812 local terms energy: -231.564689 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -734.224238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.224238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.538782 (E_RNA) where: Base-Base interactions energy: -516.689 where: short stacking energy: -219.250 Base-Backbone interact. energy: -0.366 local terms energy: -218.483716 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -61.602 Dist. restrs. and SS energy: 1.315 (S_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: 300 Temperature: 1.250000 Total energy: -665.276618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.276618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.889438 (E_RNA) where: Base-Base interactions energy: -460.537 where: short stacking energy: -194.562 Base-Backbone interact. energy: -0.127 local terms energy: -205.225830 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -637.841530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.841530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.575750 (E_RNA) where: Base-Base interactions energy: -453.917 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.507 local terms energy: -184.152173 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.734 (S_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: 300 Temperature: 1.350000 Total energy: -626.761128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.761128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.522798 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.538 local terms energy: -198.854719 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -854.125429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.125429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.328865 (E_RNA) where: Base-Base interactions energy: -596.837 where: short stacking energy: -234.766 Base-Backbone interact. energy: -3.191 local terms energy: -254.300868 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -66.988 Dist. restrs. and SS energy: 0.203 (S_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: 301 Temperature: 0.950000 Total energy: -847.196343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.196343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.825099 (E_RNA) where: Base-Base interactions energy: -611.466 where: short stacking energy: -246.229 Base-Backbone interact. energy: -0.462 local terms energy: -235.896570 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -832.371674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.371674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.954101 (E_RNA) where: Base-Base interactions energy: -584.999 where: short stacking energy: -236.203 Base-Backbone interact. energy: -1.077 local terms energy: -246.878019 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -70.777 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -788.050631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.050631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.786641 (E_RNA) where: Base-Base interactions energy: -563.323 where: short stacking energy: -235.338 Base-Backbone interact. energy: -0.587 local terms energy: -224.875971 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: 0.736 (S_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: 301 Temperature: 1.100000 Total energy: -759.185340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.185340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.541711 (E_RNA) where: Base-Base interactions energy: -526.462 where: short stacking energy: -218.397 Base-Backbone interact. energy: -1.398 local terms energy: -231.681240 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -749.177979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.177979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.923296 (E_RNA) where: Base-Base interactions energy: -524.186 where: short stacking energy: -229.417 Base-Backbone interact. energy: -0.497 local terms energy: -225.240429 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -64.677 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -695.398610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.398610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.822118 (E_RNA) where: Base-Base interactions energy: -477.112 where: short stacking energy: -190.082 Base-Backbone interact. energy: -0.492 local terms energy: -218.217829 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.424 (S_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: 301 Temperature: 1.250000 Total energy: -690.473970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.473970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.029960 (E_RNA) where: Base-Base interactions energy: -477.973 where: short stacking energy: -182.177 Base-Backbone interact. energy: -0.717 local terms energy: -212.339241 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -676.066959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.066959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.682164 (E_RNA) where: Base-Base interactions energy: -490.806 where: short stacking energy: -197.580 Base-Backbone interact. energy: -0.835 local terms energy: -185.041145 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.615 (S_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: 301 Temperature: 1.350000 Total energy: -617.982343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.982343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.699118 (E_RNA) where: Base-Base interactions energy: -442.540 where: short stacking energy: -181.059 Base-Backbone interact. energy: -2.029 local terms energy: -176.129325 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -849.408123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.408123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.546887 (E_RNA) where: Base-Base interactions energy: -599.328 where: short stacking energy: -250.313 Base-Backbone interact. energy: -0.957 local terms energy: -249.261455 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: 0.139 (S_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: 302 Temperature: 0.950000 Total energy: -868.241045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.241045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.430717 (E_RNA) where: Base-Base interactions energy: -626.490 where: short stacking energy: -244.296 Base-Backbone interact. energy: 0.736 local terms energy: -242.676671 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -841.708820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.708820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.815305 (E_RNA) where: Base-Base interactions energy: -586.869 where: short stacking energy: -239.566 Base-Backbone interact. energy: -0.825 local terms energy: -254.121174 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -69.335 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -781.291847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.291847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.420138 (E_RNA) where: Base-Base interactions energy: -538.243 where: short stacking energy: -233.068 Base-Backbone interact. energy: -0.242 local terms energy: -243.935248 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. 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: -794.316851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.316851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.736401 (E_RNA) where: Base-Base interactions energy: -549.679 where: short stacking energy: -238.599 Base-Backbone interact. energy: -2.428 local terms energy: -242.629484 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -64.866 Dist. restrs. and SS energy: 0.420 (S_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: 302 Temperature: 1.150000 Total energy: -741.670873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.670873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.406984 (E_RNA) where: Base-Base interactions energy: -517.442 where: short stacking energy: -221.967 Base-Backbone interact. energy: -1.592 local terms energy: -223.373359 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -67.170 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -706.334438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.334438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.698527 (E_RNA) where: Base-Base interactions energy: -505.638 where: short stacking energy: -210.918 Base-Backbone interact. energy: -0.305 local terms energy: -200.755442 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -706.845807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.845807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.523038 (E_RNA) where: Base-Base interactions energy: -503.594 where: short stacking energy: -211.658 Base-Backbone interact. energy: -1.060 local terms energy: -202.868541 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -667.553654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.553654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.880632 (E_RNA) where: Base-Base interactions energy: -479.562 where: short stacking energy: -188.291 Base-Backbone interact. energy: 0.077 local terms energy: -188.395396 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -633.771736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.771736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.973587 (E_RNA) where: Base-Base interactions energy: -446.246 where: short stacking energy: -192.787 Base-Backbone interact. energy: 1.133 local terms energy: -190.860595 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -837.494229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.494229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.913769 (E_RNA) where: Base-Base interactions energy: -589.242 where: short stacking energy: -248.628 Base-Backbone interact. energy: 0.296 local terms energy: -248.967526 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -64.647 Dist. restrs. and SS energy: 0.420 (S_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: 303 Temperature: 0.950000 Total energy: -841.974908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.974908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.883686 (E_RNA) where: Base-Base interactions energy: -590.893 where: short stacking energy: -245.431 Base-Backbone interact. energy: -0.757 local terms energy: -251.233691 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -67.942 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -831.972408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.972408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.239636 (E_RNA) where: Base-Base interactions energy: -570.008 where: short stacking energy: -235.036 Base-Backbone interact. energy: -0.410 local terms energy: -261.821092 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: 0.267 (S_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: 303 Temperature: 1.050000 Total energy: -791.860809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.860809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.300960 (E_RNA) where: Base-Base interactions energy: -567.529 where: short stacking energy: -243.765 Base-Backbone interact. energy: -1.262 local terms energy: -223.509804 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -64.984 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. 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: -770.733338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.733338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.067618 (E_RNA) where: Base-Base interactions energy: -533.027 where: short stacking energy: -216.758 Base-Backbone interact. energy: -1.016 local terms energy: -237.024180 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -58.682 Dist. restrs. and SS energy: 0.334 (S_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: 303 Temperature: 1.150000 Total energy: -739.809887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.809887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.637057 (E_RNA) where: Base-Base interactions energy: -498.449 where: short stacking energy: -228.925 Base-Backbone interact. energy: 0.629 local terms energy: -242.816852 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -63.892 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -690.705967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.705967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.770130 (E_RNA) where: Base-Base interactions energy: -469.647 where: short stacking energy: -187.521 Base-Backbone interact. energy: -3.470 local terms energy: -218.653272 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -702.474187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.474187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.574204 (E_RNA) where: Base-Base interactions energy: -481.982 where: short stacking energy: -209.423 Base-Backbone interact. energy: -0.936 local terms energy: -220.656255 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -59.204 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. 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: -655.221188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.221188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.320999 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -182.036 Base-Backbone interact. energy: -0.324 local terms energy: -215.478616 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -631.682918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.682918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.899614 (E_RNA) where: Base-Base interactions energy: -450.092 where: short stacking energy: -176.933 Base-Backbone interact. energy: 0.189 local terms energy: -182.997022 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 1.217 (S_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: 304 Temperature: 0.900000 Total energy: -853.038950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.038950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.162195 (E_RNA) where: Base-Base interactions energy: -589.090 where: short stacking energy: -235.442 Base-Backbone interact. energy: -0.174 local terms energy: -263.898949 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -68.863 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. 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: -820.685197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.685197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.911927 (E_RNA) where: Base-Base interactions energy: -578.169 where: short stacking energy: -253.899 Base-Backbone interact. energy: 0.116 local terms energy: -242.859413 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -821.669820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.669820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.876167 (E_RNA) where: Base-Base interactions energy: -574.011 where: short stacking energy: -243.661 Base-Backbone interact. energy: -0.334 local terms energy: -247.530625 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: 0.206 (S_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: 304 Temperature: 1.050000 Total energy: -815.889596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.889596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.136865 (E_RNA) where: Base-Base interactions energy: -568.574 where: short stacking energy: -231.757 Base-Backbone interact. energy: -0.345 local terms energy: -249.218472 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. 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: -761.160539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.160539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.410730 (E_RNA) where: Base-Base interactions energy: -532.130 where: short stacking energy: -217.162 Base-Backbone interact. energy: -0.426 local terms energy: -228.855060 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: 0.250 (S_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: 304 Temperature: 1.150000 Total energy: -722.916769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.916769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.789669 (E_RNA) where: Base-Base interactions energy: -497.245 where: short stacking energy: -208.414 Base-Backbone interact. energy: -0.205 local terms energy: -227.339829 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -717.092586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.092586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.802562 (E_RNA) where: Base-Base interactions energy: -501.430 where: short stacking energy: -215.496 Base-Backbone interact. energy: -0.840 local terms energy: -215.533323 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.710 (S_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: 304 Temperature: 1.250000 Total energy: -674.925134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.925134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.156252 (E_RNA) where: Base-Base interactions energy: -475.121 where: short stacking energy: -194.590 Base-Backbone interact. energy: 1.171 local terms energy: -202.205864 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 1.231 (S_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: 304 Temperature: 1.300000 Total energy: -641.203120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.203120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.908713 (E_RNA) where: Base-Base interactions energy: -439.882 where: short stacking energy: -166.958 Base-Backbone interact. energy: 0.179 local terms energy: -202.205189 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. 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: -615.149895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.149895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.309657 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -181.893 Base-Backbone interact. energy: -0.576 local terms energy: -177.779609 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 1.160 (S_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: 305 Temperature: 0.900000 Total energy: -863.441056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.441056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.882387 (E_RNA) where: Base-Base interactions energy: -621.893 where: short stacking energy: -242.856 Base-Backbone interact. energy: 0.742 local terms energy: -242.730623 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -826.611234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.611234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.946059 (E_RNA) where: Base-Base interactions energy: -572.511 where: short stacking energy: -247.317 Base-Backbone interact. energy: 0.121 local terms energy: -254.555763 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -71.442 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. 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: -813.539685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.539685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.268316 (E_RNA) where: Base-Base interactions energy: -569.302 where: short stacking energy: -250.803 Base-Backbone interact. energy: -0.925 local terms energy: -244.041433 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -69.584 Dist. restrs. and SS energy: 0.729 (S_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: 305 Temperature: 1.050000 Total energy: -807.668920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.668920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.317276 (E_RNA) where: Base-Base interactions energy: -562.380 where: short stacking energy: -235.543 Base-Backbone interact. energy: -0.087 local terms energy: -245.850453 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -66.796 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -772.578788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.578788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.916580 (E_RNA) where: Base-Base interactions energy: -549.878 where: short stacking energy: -233.027 Base-Backbone interact. energy: -0.754 local terms energy: -222.284298 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -65.809 Dist. restrs. and SS energy: 0.338 (S_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: 305 Temperature: 1.150000 Total energy: -722.757300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.757300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.266052 (E_RNA) where: Base-Base interactions energy: -501.132 where: short stacking energy: -220.678 Base-Backbone interact. energy: 0.016 local terms energy: -222.150495 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -62.559 Dist. restrs. and SS energy: 0.509 (S_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: 305 Temperature: 1.200000 Total energy: -689.227113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.227113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.481094 (E_RNA) where: Base-Base interactions energy: -488.966 where: short stacking energy: -211.412 Base-Backbone interact. energy: 0.887 local terms energy: -202.401937 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -55.551 Dist. restrs. and SS energy: 1.254 (S_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: 305 Temperature: 1.250000 Total energy: -669.414161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.414161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.803764 (E_RNA) where: Base-Base interactions energy: -473.949 where: short stacking energy: -199.011 Base-Backbone interact. energy: 1.757 local terms energy: -197.611842 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.390 (S_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: 305 Temperature: 1.300000 Total energy: -668.946134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.946134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.518597 (E_RNA) where: Base-Base interactions energy: -471.511 where: short stacking energy: -193.422 Base-Backbone interact. energy: -0.236 local terms energy: -197.771954 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. 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: -629.753330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.753330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.893202 (E_RNA) where: Base-Base interactions energy: -430.547 where: short stacking energy: -185.376 Base-Backbone interact. energy: -1.178 local terms energy: -199.168380 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -858.105427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.105427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.722241 (E_RNA) where: Base-Base interactions energy: -584.868 where: short stacking energy: -257.100 Base-Backbone interact. energy: -1.069 local terms energy: -272.784980 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -69.666 Dist. restrs. and SS energy: 0.617 (S_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: 306 Temperature: 0.950000 Total energy: -846.140319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.140319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.468431 (E_RNA) where: Base-Base interactions energy: -603.868 where: short stacking energy: -244.806 Base-Backbone interact. energy: -0.491 local terms energy: -242.109492 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. 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: -820.584858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.584858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.985971 (E_RNA) where: Base-Base interactions energy: -574.583 where: short stacking energy: -234.170 Base-Backbone interact. energy: -1.857 local terms energy: -244.545742 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -66.171 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -807.359080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.359080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.457990 (E_RNA) where: Base-Base interactions energy: -582.217 where: short stacking energy: -235.046 Base-Backbone interact. energy: -1.045 local terms energy: -224.195090 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -60.883 Dist. restrs. and SS energy: 0.099 (S_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: 306 Temperature: 1.100000 Total energy: -741.218343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.218343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.854303 (E_RNA) where: Base-Base interactions energy: -519.638 where: short stacking energy: -214.140 Base-Backbone interact. energy: -0.528 local terms energy: -221.688263 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -746.488977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.488977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.870955 (E_RNA) where: Base-Base interactions energy: -521.795 where: short stacking energy: -221.378 Base-Backbone interact. energy: 0.007 local terms energy: -225.082635 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: 0.382 (S_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: 306 Temperature: 1.200000 Total energy: -705.503859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.503859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.117294 (E_RNA) where: Base-Base interactions energy: -495.650 where: short stacking energy: -190.891 Base-Backbone interact. energy: -0.987 local terms energy: -209.479418 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 0.613 (S_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: 306 Temperature: 1.250000 Total energy: -666.502842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.502842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.100976 (E_RNA) where: Base-Base interactions energy: -461.964 where: short stacking energy: -188.863 Base-Backbone interact. energy: 2.716 local terms energy: -207.852896 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.598 (S_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: 306 Temperature: 1.300000 Total energy: -661.919449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.919449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.634640 (E_RNA) where: Base-Base interactions energy: -454.961 where: short stacking energy: -186.933 Base-Backbone interact. energy: 0.852 local terms energy: -208.525231 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -54.898 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. 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: -651.102626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.102626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.909088 (E_RNA) where: Base-Base interactions energy: -461.231 where: short stacking energy: -193.688 Base-Backbone interact. energy: -2.348 local terms energy: -188.329800 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -857.301636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.301636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.756453 (E_RNA) where: Base-Base interactions energy: -593.113 where: short stacking energy: -254.886 Base-Backbone interact. energy: -1.249 local terms energy: -263.394069 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: 0.455 (S_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: 307 Temperature: 0.950000 Total energy: -853.776253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.776253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.876071 (E_RNA) where: Base-Base interactions energy: -611.067 where: short stacking energy: -247.672 Base-Backbone interact. energy: -1.502 local terms energy: -241.306624 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -65.816 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. 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: -811.292594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.292594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.629846 (E_RNA) where: Base-Base interactions energy: -568.332 where: short stacking energy: -241.115 Base-Backbone interact. energy: -1.876 local terms energy: -241.422213 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -63.415 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -809.077410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.077410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.795010 (E_RNA) where: Base-Base interactions energy: -564.568 where: short stacking energy: -241.766 Base-Backbone interact. energy: -0.632 local terms energy: -244.594944 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -70.237 Dist. restrs. and SS energy: 0.718 (S_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: 307 Temperature: 1.100000 Total energy: -748.547073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.547073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.767942 (E_RNA) where: Base-Base interactions energy: -528.829 where: short stacking energy: -221.039 Base-Backbone interact. energy: -0.701 local terms energy: -219.237595 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: 0.221 (S_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: 307 Temperature: 1.150000 Total energy: -730.699189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.699189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.482317 (E_RNA) where: Base-Base interactions energy: -511.882 where: short stacking energy: -209.909 Base-Backbone interact. energy: 0.897 local terms energy: -220.497385 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -57.965 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -699.226843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.226843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.407168 (E_RNA) where: Base-Base interactions energy: -494.637 where: short stacking energy: -199.376 Base-Backbone interact. energy: -2.624 local terms energy: -202.146211 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.180 (S_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: 307 Temperature: 1.250000 Total energy: -663.321386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.321386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.126315 (E_RNA) where: Base-Base interactions energy: -467.474 where: short stacking energy: -196.351 Base-Backbone interact. energy: -0.605 local terms energy: -196.047104 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 0.805 (S_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: 307 Temperature: 1.300000 Total energy: -664.804211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.804211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.345908 (E_RNA) where: Base-Base interactions energy: -471.553 where: short stacking energy: -188.251 Base-Backbone interact. energy: 0.644 local terms energy: -194.436963 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. 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: -673.886977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.886977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.598133 (E_RNA) where: Base-Base interactions energy: -450.083 where: short stacking energy: -181.582 Base-Backbone interact. energy: -0.563 local terms energy: -223.951345 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -860.701704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.701704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.541339 (E_RNA) where: Base-Base interactions energy: -589.814 where: short stacking energy: -256.237 Base-Backbone interact. energy: -0.253 local terms energy: -271.474831 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: 0.840 (S_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: 308 Temperature: 0.950000 Total energy: -855.958244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.958244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.329489 (E_RNA) where: Base-Base interactions energy: -604.238 where: short stacking energy: -249.740 Base-Backbone interact. energy: -1.698 local terms energy: -250.393624 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -65.206 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -817.751074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.751074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.944237 (E_RNA) where: Base-Base interactions energy: -575.618 where: short stacking energy: -233.148 Base-Backbone interact. energy: -0.314 local terms energy: -242.012580 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -61.974 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -797.437788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.437788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.839475 (E_RNA) where: Base-Base interactions energy: -556.714 where: short stacking energy: -243.247 Base-Backbone interact. energy: -2.078 local terms energy: -239.047024 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -69.517 Dist. restrs. and SS energy: 0.402 (S_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: 308 Temperature: 1.100000 Total energy: -739.990180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.990180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.210616 (E_RNA) where: Base-Base interactions energy: -514.219 where: short stacking energy: -197.088 Base-Backbone interact. energy: -0.520 local terms energy: -225.471464 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: 0.220 (S_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: 308 Temperature: 1.150000 Total energy: -726.594040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.594040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.425140 (E_RNA) where: Base-Base interactions energy: -513.994 where: short stacking energy: -202.194 Base-Backbone interact. energy: -0.297 local terms energy: -213.134155 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -704.809987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.809987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.192559 (E_RNA) where: Base-Base interactions energy: -500.689 where: short stacking energy: -212.587 Base-Backbone interact. energy: -2.150 local terms energy: -203.353824 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 1.383 (S_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: 308 Temperature: 1.250000 Total energy: -700.922981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.922981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.864774 (E_RNA) where: Base-Base interactions energy: -482.904 where: short stacking energy: -193.834 Base-Backbone interact. energy: 2.776 local terms energy: -221.736366 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: 0.942 (S_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: 308 Temperature: 1.300000 Total energy: -653.779237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.779237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.829318 (E_RNA) where: Base-Base interactions energy: -448.731 where: short stacking energy: -190.694 Base-Backbone interact. energy: -0.643 local terms energy: -205.455495 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. 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: -642.502040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.502040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.758411 (E_RNA) where: Base-Base interactions energy: -439.072 where: short stacking energy: -189.010 Base-Backbone interact. energy: -0.312 local terms energy: -203.374395 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -856.219124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.219124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.683508 (E_RNA) where: Base-Base interactions energy: -595.931 where: short stacking energy: -262.537 Base-Backbone interact. energy: -1.149 local terms energy: -259.603428 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -74.146 Dist. restrs. and SS energy: 0.464 (S_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: 309 Temperature: 0.950000 Total energy: -857.591690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.591690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.981193 (E_RNA) where: Base-Base interactions energy: -604.676 where: short stacking energy: -237.874 Base-Backbone interact. energy: -0.963 local terms energy: -252.341991 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -809.802950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.802950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.299068 (E_RNA) where: Base-Base interactions energy: -561.439 where: short stacking energy: -244.311 Base-Backbone interact. energy: -1.267 local terms energy: -247.593266 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -69.064 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -792.331798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.331798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.748323 (E_RNA) where: Base-Base interactions energy: -567.196 where: short stacking energy: -234.224 Base-Backbone interact. energy: -2.985 local terms energy: -222.566790 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -64.622 Dist. restrs. and SS energy: 0.417 (S_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: 309 Temperature: 1.100000 Total energy: -738.208700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.208700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.802479 (E_RNA) where: Base-Base interactions energy: -519.679 where: short stacking energy: -223.514 Base-Backbone interact. energy: -1.534 local terms energy: -217.590207 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -770.195602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.195602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.835223 (E_RNA) where: Base-Base interactions energy: -541.395 where: short stacking energy: -218.108 Base-Backbone interact. energy: -0.372 local terms energy: -229.068212 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -65.494 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -697.550436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.550436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.928890 (E_RNA) where: Base-Base interactions energy: -485.085 where: short stacking energy: -214.043 Base-Backbone interact. energy: -1.371 local terms energy: -211.472502 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -716.033210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.033210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.664939 (E_RNA) where: Base-Base interactions energy: -501.009 where: short stacking energy: -198.395 Base-Backbone interact. energy: -0.767 local terms energy: -214.888973 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -57.268 Dist. restrs. and SS energy: 0.632 (S_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: 309 Temperature: 1.300000 Total energy: -639.643767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.643767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.946820 (E_RNA) where: Base-Base interactions energy: -437.979 where: short stacking energy: -184.095 Base-Backbone interact. energy: -0.577 local terms energy: -202.390316 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. 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: -624.172213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.172213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.307555 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -188.727 Base-Backbone interact. energy: -1.360 local terms energy: -185.240308 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 1.135 (S_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: 310 Temperature: 0.900000 Total energy: -866.784853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.784853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.888009 (E_RNA) where: Base-Base interactions energy: -613.792 where: short stacking energy: -241.281 Base-Backbone interact. energy: -1.689 local terms energy: -251.406420 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -64.217 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -845.379703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.379703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.305777 (E_RNA) where: Base-Base interactions energy: -598.241 where: short stacking energy: -242.933 Base-Backbone interact. energy: -0.048 local terms energy: -249.017120 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -73.566 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -806.888839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.888839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.464731 (E_RNA) where: Base-Base interactions energy: -556.890 where: short stacking energy: -240.266 Base-Backbone interact. energy: 2.037 local terms energy: -252.611917 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -787.812145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.812145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.430877 (E_RNA) where: Base-Base interactions energy: -560.956 where: short stacking energy: -234.406 Base-Backbone interact. energy: -0.472 local terms energy: -227.002774 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -63.646 Dist. restrs. and SS energy: 0.619 (S_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: 310 Temperature: 1.100000 Total energy: -763.772666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.772666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.149191 (E_RNA) where: Base-Base interactions energy: -527.201 where: short stacking energy: -235.503 Base-Backbone interact. energy: -0.131 local terms energy: -236.816835 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.377 (S_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: 310 Temperature: 1.150000 Total energy: -736.164667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.164667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.476386 (E_RNA) where: Base-Base interactions energy: -529.774 where: short stacking energy: -208.436 Base-Backbone interact. energy: -1.135 local terms energy: -205.567075 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -59.056 Dist. restrs. and SS energy: 0.312 (S_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: 310 Temperature: 1.200000 Total energy: -710.889153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.889153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.496535 (E_RNA) where: Base-Base interactions energy: -496.619 where: short stacking energy: -210.700 Base-Backbone interact. energy: 0.188 local terms energy: -215.066177 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: 0.607 (S_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: 310 Temperature: 1.250000 Total energy: -708.931795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.931795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.658332 (E_RNA) where: Base-Base interactions energy: -480.932 where: short stacking energy: -184.274 Base-Backbone interact. energy: -1.756 local terms energy: -226.970710 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -41.901 tors. eta vs tors. theta energy: -56.555 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. 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: -635.651325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.651325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.038924 (E_RNA) where: Base-Base interactions energy: -458.329 where: short stacking energy: -206.234 Base-Backbone interact. energy: -0.928 local terms energy: -178.781369 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 2.388 (S_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: 310 Temperature: 1.350000 Total energy: -628.763705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.763705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.326263 (E_RNA) where: Base-Base interactions energy: -449.798 where: short stacking energy: -193.117 Base-Backbone interact. energy: 2.574 local terms energy: -182.101970 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.563 (S_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: 311 Temperature: 0.900000 Total energy: -866.102636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.102636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.508008 (E_RNA) where: Base-Base interactions energy: -618.639 where: short stacking energy: -250.214 Base-Backbone interact. energy: -1.102 local terms energy: -246.767360 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -859.618660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.618660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.288375 (E_RNA) where: Base-Base interactions energy: -599.943 where: short stacking energy: -249.815 Base-Backbone interact. energy: -0.735 local terms energy: -259.610703 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -76.652 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -790.867281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.867281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.154942 (E_RNA) where: Base-Base interactions energy: -545.536 where: short stacking energy: -223.435 Base-Backbone interact. energy: -0.364 local terms energy: -245.255427 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -798.139072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.139072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.326962 (E_RNA) where: Base-Base interactions energy: -552.164 where: short stacking energy: -232.665 Base-Backbone interact. energy: -0.457 local terms energy: -245.706079 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -65.466 Dist. restrs. and SS energy: 0.188 (S_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: 311 Temperature: 1.100000 Total energy: -760.407582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.407582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.006476 (E_RNA) where: Base-Base interactions energy: -520.384 where: short stacking energy: -220.451 Base-Backbone interact. energy: -1.634 local terms energy: -238.988834 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: 0.599 (S_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: 311 Temperature: 1.150000 Total energy: -726.073857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.073857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.194977 (E_RNA) where: Base-Base interactions energy: -509.052 where: short stacking energy: -214.489 Base-Backbone interact. energy: -1.305 local terms energy: -215.837428 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: 0.121 (S_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: 311 Temperature: 1.200000 Total energy: -732.122844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.122844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.412692 (E_RNA) where: Base-Base interactions energy: -522.680 where: short stacking energy: -237.525 Base-Backbone interact. energy: 0.660 local terms energy: -211.392656 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -714.640944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.640944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.336827 (E_RNA) where: Base-Base interactions energy: -496.038 where: short stacking energy: -210.550 Base-Backbone interact. energy: -1.249 local terms energy: -218.049283 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -66.663 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -663.242619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.242619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.174130 (E_RNA) where: Base-Base interactions energy: -472.151 where: short stacking energy: -200.277 Base-Backbone interact. energy: 1.499 local terms energy: -193.521991 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.932 (S_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: 311 Temperature: 1.350000 Total energy: -626.224478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.224478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.804128 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -181.236 Base-Backbone interact. energy: -0.590 local terms energy: -192.076906 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.580 (S_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: 312 Temperature: 0.900000 Total energy: -861.999130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.999130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.409073 (E_RNA) where: Base-Base interactions energy: -613.348 where: short stacking energy: -246.756 Base-Backbone interact. energy: -0.604 local terms energy: -248.457011 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -62.551 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -844.871005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.871005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.238342 (E_RNA) where: Base-Base interactions energy: -576.626 where: short stacking energy: -240.900 Base-Backbone interact. energy: -0.658 local terms energy: -267.954306 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -73.191 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. 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: -813.534816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.534816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.857807 (E_RNA) where: Base-Base interactions energy: -569.517 where: short stacking energy: -247.438 Base-Backbone interact. energy: -1.333 local terms energy: -243.007698 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -66.682 Dist. restrs. and SS energy: 0.323 (S_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: 312 Temperature: 1.050000 Total energy: -793.223594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.223594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.358393 (E_RNA) where: Base-Base interactions energy: -560.168 where: short stacking energy: -242.749 Base-Backbone interact. energy: -0.768 local terms energy: -232.422461 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -735.224175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.224175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.219007 (E_RNA) where: Base-Base interactions energy: -519.445 where: short stacking energy: -232.827 Base-Backbone interact. energy: -0.208 local terms energy: -217.566414 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -66.120 Dist. restrs. and SS energy: 1.995 (S_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: 312 Temperature: 1.150000 Total energy: -742.159373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.159373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.835944 (E_RNA) where: Base-Base interactions energy: -526.279 where: short stacking energy: -208.067 Base-Backbone interact. energy: 1.979 local terms energy: -218.535352 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -726.594753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.594753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.775191 (E_RNA) where: Base-Base interactions energy: -509.451 where: short stacking energy: -204.405 Base-Backbone interact. energy: -1.250 local terms energy: -217.074348 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -55.693 Dist. restrs. and SS energy: 1.180 (S_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: 312 Temperature: 1.250000 Total energy: -674.949013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.949013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.403810 (E_RNA) where: Base-Base interactions energy: -461.689 where: short stacking energy: -187.099 Base-Backbone interact. energy: 0.091 local terms energy: -213.805582 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -663.015367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.015367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.607493 (E_RNA) where: Base-Base interactions energy: -451.285 where: short stacking energy: -187.042 Base-Backbone interact. energy: 1.020 local terms energy: -213.342610 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -57.865 Dist. restrs. and SS energy: 0.592 (S_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: 312 Temperature: 1.350000 Total energy: -633.091529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.091529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.317388 (E_RNA) where: Base-Base interactions energy: -445.593 where: short stacking energy: -182.909 Base-Backbone interact. energy: 0.266 local terms energy: -187.990068 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.226 (S_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: 313 Temperature: 0.900000 Total energy: -899.080977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.080977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.291762 (E_RNA) where: Base-Base interactions energy: -641.831 where: short stacking energy: -253.547 Base-Backbone interact. energy: -0.249 local terms energy: -257.211322 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -68.696 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -841.950426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.950426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.058616 (E_RNA) where: Base-Base interactions energy: -592.652 where: short stacking energy: -257.664 Base-Backbone interact. energy: -0.913 local terms energy: -248.494017 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -59.121 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -66.439 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -829.421994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.421994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.839540 (E_RNA) where: Base-Base interactions energy: -578.204 where: short stacking energy: -232.942 Base-Backbone interact. energy: -0.491 local terms energy: -251.143855 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -66.570 Dist. restrs. and SS energy: 0.418 (S_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: 313 Temperature: 1.050000 Total energy: -791.130037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.130037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.698825 (E_RNA) where: Base-Base interactions energy: -544.223 where: short stacking energy: -221.354 Base-Backbone interact. energy: 0.907 local terms energy: -248.382415 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -782.795142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.795142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.413286 (E_RNA) where: Base-Base interactions energy: -543.709 where: short stacking energy: -213.594 Base-Backbone interact. energy: -1.171 local terms energy: -238.533329 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -60.200 Dist. restrs. and SS energy: 0.618 (S_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: 313 Temperature: 1.150000 Total energy: -735.508298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.508298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.065481 (E_RNA) where: Base-Base interactions energy: -510.651 where: short stacking energy: -201.264 Base-Backbone interact. energy: 0.158 local terms energy: -225.572219 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -61.264 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -712.003947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.003947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.906907 (E_RNA) where: Base-Base interactions energy: -494.566 where: short stacking energy: -196.208 Base-Backbone interact. energy: -1.015 local terms energy: -217.325856 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -65.709 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -677.712618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.712618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.912150 (E_RNA) where: Base-Base interactions energy: -464.634 where: short stacking energy: -205.119 Base-Backbone interact. energy: -1.109 local terms energy: -213.169511 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -640.546070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.546070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.581680 (E_RNA) where: Base-Base interactions energy: -452.940 where: short stacking energy: -180.008 Base-Backbone interact. energy: -1.516 local terms energy: -186.125454 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.036 (S_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: 313 Temperature: 1.350000 Total energy: -648.684308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.684308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.011300 (E_RNA) where: Base-Base interactions energy: -463.433 where: short stacking energy: -192.557 Base-Backbone interact. energy: -0.433 local terms energy: -186.145394 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: 1.327 (S_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: 314 Temperature: 0.900000 Total energy: -888.124696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.124696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.478745 (E_RNA) where: Base-Base interactions energy: -626.513 where: short stacking energy: -259.412 Base-Backbone interact. energy: 0.232 local terms energy: -262.197299 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -847.620299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.620299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.514976 (E_RNA) where: Base-Base interactions energy: -586.351 where: short stacking energy: -239.859 Base-Backbone interact. energy: -1.373 local terms energy: -260.790951 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -72.755 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -840.059388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.059388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.353855 (E_RNA) where: Base-Base interactions energy: -590.902 where: short stacking energy: -262.820 Base-Backbone interact. energy: -0.020 local terms energy: -249.431854 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -70.750 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -807.727389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.727389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.195851 (E_RNA) where: Base-Base interactions energy: -562.398 where: short stacking energy: -239.051 Base-Backbone interact. energy: -2.407 local terms energy: -243.390602 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -63.567 Dist. restrs. and SS energy: 0.468 (S_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: 314 Temperature: 1.100000 Total energy: -755.831962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.831962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.115193 (E_RNA) where: Base-Base interactions energy: -513.079 where: short stacking energy: -227.871 Base-Backbone interact. energy: -0.674 local terms energy: -242.362097 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -63.332 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -730.422529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.422529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.904351 (E_RNA) where: Base-Base interactions energy: -508.001 where: short stacking energy: -230.460 Base-Backbone interact. energy: -1.173 local terms energy: -221.730040 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 0.482 (S_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: 314 Temperature: 1.200000 Total energy: -683.580009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.580009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.543923 (E_RNA) where: Base-Base interactions energy: -484.532 where: short stacking energy: -191.994 Base-Backbone interact. energy: -0.379 local terms energy: -199.632992 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -683.376504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.376504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.201651 (E_RNA) where: Base-Base interactions energy: -466.160 where: short stacking energy: -200.683 Base-Backbone interact. energy: -2.938 local terms energy: -215.103727 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.825 (S_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: 314 Temperature: 1.300000 Total energy: -630.500414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.500414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.977798 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -195.731 Base-Backbone interact. energy: 1.417 local terms energy: -198.755784 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -644.317862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.317862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.611692 (E_RNA) where: Base-Base interactions energy: -451.131 where: short stacking energy: -179.434 Base-Backbone interact. energy: -3.209 local terms energy: -191.271567 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 1.294 (S_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: 315 Temperature: 0.900000 Total energy: -897.860936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.860936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.282725 (E_RNA) where: Base-Base interactions energy: -635.012 where: short stacking energy: -263.584 Base-Backbone interact. energy: -1.664 local terms energy: -261.606318 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -66.847 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -844.615099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.615099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.865903 (E_RNA) where: Base-Base interactions energy: -596.129 where: short stacking energy: -256.291 Base-Backbone interact. energy: 0.513 local terms energy: -249.250219 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -66.056 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -820.355408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.355408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.637354 (E_RNA) where: Base-Base interactions energy: -568.078 where: short stacking energy: -240.417 Base-Backbone interact. energy: -0.446 local terms energy: -252.113568 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -73.584 Dist. restrs. and SS energy: 0.282 (S_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: 315 Temperature: 1.050000 Total energy: -792.284743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.284743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.685284 (E_RNA) where: Base-Base interactions energy: -553.948 where: short stacking energy: -228.360 Base-Backbone interact. energy: 0.251 local terms energy: -238.987538 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -65.662 Dist. restrs. and SS energy: 0.401 (S_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: 315 Temperature: 1.100000 Total energy: -773.223610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.223610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.559525 (E_RNA) where: Base-Base interactions energy: -535.832 where: short stacking energy: -227.104 Base-Backbone interact. energy: 1.252 local terms energy: -238.979643 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -742.973325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.973325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.220294 (E_RNA) where: Base-Base interactions energy: -528.639 where: short stacking energy: -229.310 Base-Backbone interact. energy: -0.436 local terms energy: -215.144956 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: 1.247 (S_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: 315 Temperature: 1.200000 Total energy: -738.539021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.539021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.833954 (E_RNA) where: Base-Base interactions energy: -523.589 where: short stacking energy: -227.548 Base-Backbone interact. energy: -1.393 local terms energy: -213.852266 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -59.229 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -692.577276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.577276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.103173 (E_RNA) where: Base-Base interactions energy: -494.809 where: short stacking energy: -217.255 Base-Backbone interact. energy: 0.424 local terms energy: -198.717814 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 0.526 (S_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: 315 Temperature: 1.300000 Total energy: -668.199996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.199996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.962515 (E_RNA) where: Base-Base interactions energy: -448.301 where: short stacking energy: -194.223 Base-Backbone interact. energy: -0.468 local terms energy: -220.193434 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -641.353508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.353508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.680695 (E_RNA) where: Base-Base interactions energy: -447.888 where: short stacking energy: -177.057 Base-Backbone interact. energy: -1.029 local terms energy: -193.763423 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 1.327 (S_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: 316 Temperature: 0.900000 Total energy: -881.995160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.995160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.266263 (E_RNA) where: Base-Base interactions energy: -636.055 where: short stacking energy: -258.244 Base-Backbone interact. energy: -1.343 local terms energy: -244.868081 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -66.335 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -841.461282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.461282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.781757 (E_RNA) where: Base-Base interactions energy: -582.284 where: short stacking energy: -236.156 Base-Backbone interact. energy: -1.346 local terms energy: -258.151697 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -71.506 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -800.930527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.930527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.301109 (E_RNA) where: Base-Base interactions energy: -560.892 where: short stacking energy: -239.558 Base-Backbone interact. energy: -0.849 local terms energy: -239.560375 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -69.634 Dist. restrs. and SS energy: 0.371 (S_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: 316 Temperature: 1.050000 Total energy: -780.043595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.043595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.396422 (E_RNA) where: Base-Base interactions energy: -551.162 where: short stacking energy: -228.495 Base-Backbone interact. energy: 0.157 local terms energy: -229.390896 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: 0.353 (S_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: 316 Temperature: 1.100000 Total energy: -754.005347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.005347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.317026 (E_RNA) where: Base-Base interactions energy: -522.881 where: short stacking energy: -213.555 Base-Backbone interact. energy: 0.240 local terms energy: -231.676400 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -54.608 Dist. restrs. and SS energy: 0.312 (S_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: 316 Temperature: 1.150000 Total energy: -710.872860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.872860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.765560 (E_RNA) where: Base-Base interactions energy: -500.981 where: short stacking energy: -214.853 Base-Backbone interact. energy: -0.992 local terms energy: -209.793212 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -697.687047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.687047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.585449 (E_RNA) where: Base-Base interactions energy: -482.146 where: short stacking energy: -203.482 Base-Backbone interact. energy: 1.412 local terms energy: -217.850872 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -56.936 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -687.471514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.471514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.229016 (E_RNA) where: Base-Base interactions energy: -482.020 where: short stacking energy: -196.858 Base-Backbone interact. energy: 0.427 local terms energy: -206.635688 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.758 (S_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: 316 Temperature: 1.300000 Total energy: -675.397377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.397377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.973768 (E_RNA) where: Base-Base interactions energy: -474.508 where: short stacking energy: -191.776 Base-Backbone interact. energy: -0.930 local terms energy: -200.536315 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -54.542 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -647.129542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.129542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.649385 (E_RNA) where: Base-Base interactions energy: -450.054 where: short stacking energy: -197.631 Base-Backbone interact. energy: 1.475 local terms energy: -200.070549 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 1.520 (S_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: 317 Temperature: 0.900000 Total energy: -879.200023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.200023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.261094 (E_RNA) where: Base-Base interactions energy: -629.690 where: short stacking energy: -240.641 Base-Backbone interact. energy: 0.418 local terms energy: -249.989001 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -851.908905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.908905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.493584 (E_RNA) where: Base-Base interactions energy: -597.337 where: short stacking energy: -250.073 Base-Backbone interact. energy: -1.230 local terms energy: -253.925891 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -69.177 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -813.051112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.051112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.539637 (E_RNA) where: Base-Base interactions energy: -562.957 where: short stacking energy: -232.538 Base-Backbone interact. energy: -2.062 local terms energy: -248.521046 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -62.520 Dist. restrs. and SS energy: 0.489 (S_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: 317 Temperature: 1.050000 Total energy: -797.107446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.107446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.284186 (E_RNA) where: Base-Base interactions energy: -571.252 where: short stacking energy: -235.351 Base-Backbone interact. energy: -1.184 local terms energy: -224.848797 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -64.165 Dist. restrs. and SS energy: 0.177 (S_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: -777.267871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.267871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.386394 (E_RNA) where: Base-Base interactions energy: -562.273 where: short stacking energy: -226.242 Base-Backbone interact. energy: -0.786 local terms energy: -214.327107 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -57.543 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -740.941036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.941036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.494210 (E_RNA) where: Base-Base interactions energy: -496.526 where: short stacking energy: -216.727 Base-Backbone interact. energy: 0.795 local terms energy: -245.763095 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -57.984 Dist. restrs. and SS energy: 0.553 (S_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: 317 Temperature: 1.200000 Total energy: -666.935877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.935877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.651158 (E_RNA) where: Base-Base interactions energy: -458.407 where: short stacking energy: -186.280 Base-Backbone interact. energy: -0.450 local terms energy: -208.793776 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.715 (S_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: 317 Temperature: 1.250000 Total energy: -696.600207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.600207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.346140 (E_RNA) where: Base-Base interactions energy: -470.641 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.183 local terms energy: -226.522556 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -674.023793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.023793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.586325 (E_RNA) where: Base-Base interactions energy: -486.895 where: short stacking energy: -202.171 Base-Backbone interact. energy: 1.746 local terms energy: -189.437424 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -619.852479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.852479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.308360 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -174.515 Base-Backbone interact. energy: -0.734 local terms energy: -187.868114 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.456 (S_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: 318 Temperature: 0.900000 Total energy: -882.496265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.496265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.053970 (E_RNA) where: Base-Base interactions energy: -629.460 where: short stacking energy: -250.612 Base-Backbone interact. energy: -0.798 local terms energy: -252.796441 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -66.663 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -832.753305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.753305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.377298 (E_RNA) where: Base-Base interactions energy: -574.912 where: short stacking energy: -256.045 Base-Backbone interact. energy: 0.273 local terms energy: -258.737743 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -70.035 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -813.899901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.899901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.599194 (E_RNA) where: Base-Base interactions energy: -574.720 where: short stacking energy: -235.196 Base-Backbone interact. energy: -0.713 local terms energy: -239.166968 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -57.395 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -793.445713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.445713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.057088 (E_RNA) where: Base-Base interactions energy: -537.700 where: short stacking energy: -218.709 Base-Backbone interact. energy: -1.394 local terms energy: -254.963161 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -63.450 Dist. restrs. and SS energy: 0.611 (S_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: -779.610844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.610844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.018365 (E_RNA) where: Base-Base interactions energy: -539.874 where: short stacking energy: -214.719 Base-Backbone interact. energy: -0.768 local terms energy: -239.376062 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -65.928 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -727.188470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.188470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.141411 (E_RNA) where: Base-Base interactions energy: -502.956 where: short stacking energy: -212.813 Base-Backbone interact. energy: -0.751 local terms energy: -224.434563 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: 0.953 (S_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: 318 Temperature: 1.200000 Total energy: -697.489303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.489303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.419326 (E_RNA) where: Base-Base interactions energy: -474.141 where: short stacking energy: -188.548 Base-Backbone interact. energy: -0.619 local terms energy: -223.659708 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.930 (S_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: 318 Temperature: 1.250000 Total energy: -680.444219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.444219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.753792 (E_RNA) where: Base-Base interactions energy: -479.091 where: short stacking energy: -191.066 Base-Backbone interact. energy: 1.850 local terms energy: -203.512283 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -666.311639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.311639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.769639 (E_RNA) where: Base-Base interactions energy: -484.526 where: short stacking energy: -201.567 Base-Backbone interact. energy: -0.199 local terms energy: -182.045129 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -636.311217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.311217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.789474 (E_RNA) where: Base-Base interactions energy: -444.071 where: short stacking energy: -175.599 Base-Backbone interact. energy: -2.927 local terms energy: -189.791520 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.478 (S_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: 319 Temperature: 0.900000 Total energy: -877.933790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.933790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.126578 (E_RNA) where: Base-Base interactions energy: -628.496 where: short stacking energy: -258.235 Base-Backbone interact. energy: -0.868 local terms energy: -248.762848 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -846.956321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.956321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.573826 (E_RNA) where: Base-Base interactions energy: -589.309 where: short stacking energy: -248.811 Base-Backbone interact. energy: -0.737 local terms energy: -257.527904 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -75.121 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. 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: -824.729720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.729720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.036943 (E_RNA) where: Base-Base interactions energy: -573.177 where: short stacking energy: -252.346 Base-Backbone interact. energy: -1.357 local terms energy: -250.502913 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -71.552 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -811.123850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.123850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.301042 (E_RNA) where: Base-Base interactions energy: -586.729 where: short stacking energy: -243.079 Base-Backbone interact. energy: -2.351 local terms energy: -222.221077 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: 0.177 (S_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: 319 Temperature: 1.100000 Total energy: -794.013943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.013943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.659276 (E_RNA) where: Base-Base interactions energy: -560.008 where: short stacking energy: -232.185 Base-Backbone interact. energy: -3.204 local terms energy: -231.447389 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -66.925 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -745.749353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.749353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.347145 (E_RNA) where: Base-Base interactions energy: -502.614 where: short stacking energy: -220.574 Base-Backbone interact. energy: -0.546 local terms energy: -243.186819 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: 0.598 (S_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: 319 Temperature: 1.200000 Total energy: -700.970062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.970062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.699777 (E_RNA) where: Base-Base interactions energy: -478.472 where: short stacking energy: -198.542 Base-Backbone interact. energy: -1.653 local terms energy: -221.575411 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -52.908 Dist. restrs. and SS energy: 0.730 (S_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: 319 Temperature: 1.250000 Total energy: -675.208427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.208427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.260374 (E_RNA) where: Base-Base interactions energy: -476.648 where: short stacking energy: -200.453 Base-Backbone interact. energy: -1.026 local terms energy: -198.586831 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 1.052 (S_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: 319 Temperature: 1.300000 Total energy: -675.450458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.450458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.724296 (E_RNA) where: Base-Base interactions energy: -453.057 where: short stacking energy: -179.274 Base-Backbone interact. energy: -1.581 local terms energy: -222.086630 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -635.372884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.372884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.759723 (E_RNA) where: Base-Base interactions energy: -438.786 where: short stacking energy: -187.824 Base-Backbone interact. energy: 0.842 local terms energy: -198.815502 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -864.800479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.800479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.181542 (E_RNA) where: Base-Base interactions energy: -606.496 where: short stacking energy: -255.726 Base-Backbone interact. energy: -1.131 local terms energy: -257.554200 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -68.751 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -854.504707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.504707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.929211 (E_RNA) where: Base-Base interactions energy: -603.484 where: short stacking energy: -251.626 Base-Backbone interact. energy: -0.939 local terms energy: -250.506241 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -69.115 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. 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: -812.649998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.649998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.008369 (E_RNA) where: Base-Base interactions energy: -555.416 where: short stacking energy: -243.464 Base-Backbone interact. energy: -1.147 local terms energy: -256.445470 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -65.923 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -805.306189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.306189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.622246 (E_RNA) where: Base-Base interactions energy: -564.446 where: short stacking energy: -233.886 Base-Backbone interact. energy: -2.674 local terms energy: -238.502286 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: 0.316 (S_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: 320 Temperature: 1.100000 Total energy: -766.991168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.991168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.019944 (E_RNA) where: Base-Base interactions energy: -557.938 where: short stacking energy: -218.334 Base-Backbone interact. energy: -1.388 local terms energy: -209.693726 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -59.315 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -752.074280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.074280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.139830 (E_RNA) where: Base-Base interactions energy: -519.598 where: short stacking energy: -221.968 Base-Backbone interact. energy: -1.980 local terms energy: -231.561082 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 1.066 (S_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: 320 Temperature: 1.200000 Total energy: -721.022298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.022298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.698918 (E_RNA) where: Base-Base interactions energy: -509.199 where: short stacking energy: -211.248 Base-Backbone interact. energy: 1.249 local terms energy: -213.749200 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -57.004 Dist. restrs. and SS energy: 0.677 (S_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: 320 Temperature: 1.250000 Total energy: -669.643276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.643276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.905392 (E_RNA) where: Base-Base interactions energy: -458.472 where: short stacking energy: -176.757 Base-Backbone interact. energy: -1.465 local terms energy: -209.969081 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -643.651361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.651361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.519621 (E_RNA) where: Base-Base interactions energy: -466.092 where: short stacking energy: -203.951 Base-Backbone interact. energy: -0.815 local terms energy: -177.612791 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.868 (S_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: 320 Temperature: 1.350000 Total energy: -633.517295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.517295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.810375 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.456 local terms energy: -190.816888 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -880.474258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.474258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.656067 (E_RNA) where: Base-Base interactions energy: -634.657 where: short stacking energy: -242.684 Base-Backbone interact. energy: 0.642 local terms energy: -246.641665 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -64.849 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. 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: -849.338489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.338489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.769137 (E_RNA) where: Base-Base interactions energy: -590.423 where: short stacking energy: -255.667 Base-Backbone interact. energy: 0.007 local terms energy: -259.353153 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -71.298 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -824.726615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.726615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.363074 (E_RNA) where: Base-Base interactions energy: -581.432 where: short stacking energy: -249.016 Base-Backbone interact. energy: -1.397 local terms energy: -242.533639 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -70.080 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -787.641211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.641211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.111301 (E_RNA) where: Base-Base interactions energy: -550.970 where: short stacking energy: -227.123 Base-Backbone interact. energy: -0.758 local terms energy: -236.383267 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -64.881 Dist. restrs. and SS energy: 0.470 (S_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: 321 Temperature: 1.100000 Total energy: -768.586966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.586966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.375419 (E_RNA) where: Base-Base interactions energy: -535.590 where: short stacking energy: -198.375 Base-Backbone interact. energy: -1.165 local terms energy: -233.621098 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: 1.788 (S_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: 321 Temperature: 1.150000 Total energy: -721.106340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.106340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.169942 (E_RNA) where: Base-Base interactions energy: -494.836 where: short stacking energy: -214.483 Base-Backbone interact. energy: 0.400 local terms energy: -227.734442 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -54.380 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -735.157873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.157873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.224237 (E_RNA) where: Base-Base interactions energy: -523.995 where: short stacking energy: -218.732 Base-Backbone interact. energy: -1.483 local terms energy: -210.745343 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: 1.066 (S_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: 321 Temperature: 1.250000 Total energy: -694.828976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.828976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.572340 (E_RNA) where: Base-Base interactions energy: -487.121 where: short stacking energy: -190.261 Base-Backbone interact. energy: 0.011 local terms energy: -208.462412 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -662.491468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.491468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.639954 (E_RNA) where: Base-Base interactions energy: -464.649 where: short stacking energy: -191.734 Base-Backbone interact. energy: -2.165 local terms energy: -195.826047 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.148 (S_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: 321 Temperature: 1.350000 Total energy: -675.718457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.718457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.604547 (E_RNA) where: Base-Base interactions energy: -479.111 where: short stacking energy: -206.827 Base-Backbone interact. energy: 5.638 local terms energy: -203.131185 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.886 (S_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: 322 Temperature: 0.900000 Total energy: -888.183918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.183918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.829577 (E_RNA) where: Base-Base interactions energy: -636.169 where: short stacking energy: -248.471 Base-Backbone interact. energy: -0.446 local terms energy: -252.214493 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -822.355956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.355956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.037358 (E_RNA) where: Base-Base interactions energy: -592.236 where: short stacking energy: -250.842 Base-Backbone interact. energy: -1.324 local terms energy: -229.478000 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -68.106 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. 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: -799.259366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.259366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.701677 (E_RNA) where: Base-Base interactions energy: -567.029 where: short stacking energy: -235.248 Base-Backbone interact. energy: 1.961 local terms energy: -234.633917 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: 0.442 (S_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: 322 Temperature: 1.050000 Total energy: -807.829692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.829692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.118676 (E_RNA) where: Base-Base interactions energy: -573.890 where: short stacking energy: -235.603 Base-Backbone interact. energy: 0.005 local terms energy: -234.233309 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -70.183 Dist. restrs. and SS energy: 0.289 (S_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: 322 Temperature: 1.100000 Total energy: -758.055605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.055605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.785081 (E_RNA) where: Base-Base interactions energy: -536.515 where: short stacking energy: -206.492 Base-Backbone interact. energy: -0.475 local terms energy: -221.794620 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: 0.729 (S_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: 322 Temperature: 1.150000 Total energy: -756.884755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.884755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.483498 (E_RNA) where: Base-Base interactions energy: -536.027 where: short stacking energy: -208.621 Base-Backbone interact. energy: -1.090 local terms energy: -221.366001 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -67.275 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -751.741798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.741798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.852760 (E_RNA) where: Base-Base interactions energy: -530.610 where: short stacking energy: -203.937 Base-Backbone interact. energy: -1.315 local terms energy: -220.927912 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -58.205 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -678.251873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.251873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.467303 (E_RNA) where: Base-Base interactions energy: -472.389 where: short stacking energy: -195.445 Base-Backbone interact. energy: 0.762 local terms energy: -206.840540 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.215 (S_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: 322 Temperature: 1.300000 Total energy: -643.120561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.120561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.501824 (E_RNA) where: Base-Base interactions energy: -446.650 where: short stacking energy: -184.763 Base-Backbone interact. energy: -0.025 local terms energy: -196.826627 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -641.834592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.834592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.970491 (E_RNA) where: Base-Base interactions energy: -460.351 where: short stacking energy: -180.785 Base-Backbone interact. energy: 1.502 local terms energy: -183.121761 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.136 (S_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: 323 Temperature: 0.900000 Total energy: -875.863736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.863736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.308655 (E_RNA) where: Base-Base interactions energy: -629.782 where: short stacking energy: -256.223 Base-Backbone interact. energy: 3.861 local terms energy: -250.387605 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -823.773598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.773598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.066636 (E_RNA) where: Base-Base interactions energy: -579.224 where: short stacking energy: -241.366 Base-Backbone interact. energy: -0.619 local terms energy: -244.223875 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -831.218297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.218297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.527322 (E_RNA) where: Base-Base interactions energy: -581.616 where: short stacking energy: -233.975 Base-Backbone interact. energy: -0.005 local terms energy: -249.905835 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -69.165 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -780.992387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.992387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.662551 (E_RNA) where: Base-Base interactions energy: -544.510 where: short stacking energy: -231.249 Base-Backbone interact. energy: -2.083 local terms energy: -235.068969 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -65.507 Dist. restrs. and SS energy: 0.670 (S_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: 323 Temperature: 1.100000 Total energy: -782.973487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.973487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.506929 (E_RNA) where: Base-Base interactions energy: -558.246 where: short stacking energy: -213.213 Base-Backbone interact. energy: -0.657 local terms energy: -224.603924 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: 0.533 (S_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: 323 Temperature: 1.150000 Total energy: -749.484895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.484895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.500672 (E_RNA) where: Base-Base interactions energy: -533.507 where: short stacking energy: -217.666 Base-Backbone interact. energy: -0.148 local terms energy: -217.846541 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -63.253 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -727.636583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.636583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.481475 (E_RNA) where: Base-Base interactions energy: -522.358 where: short stacking energy: -213.190 Base-Backbone interact. energy: -1.139 local terms energy: -204.984391 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: 0.845 (S_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: 323 Temperature: 1.250000 Total energy: -671.679793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.679793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.401557 (E_RNA) where: Base-Base interactions energy: -463.965 where: short stacking energy: -189.624 Base-Backbone interact. energy: 0.181 local terms energy: -208.617177 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. 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: -653.308332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.308332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.723127 (E_RNA) where: Base-Base interactions energy: -462.228 where: short stacking energy: -183.826 Base-Backbone interact. energy: -2.070 local terms energy: -189.424950 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -636.030843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.030843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.284176 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -176.548 Base-Backbone interact. energy: -0.684 local terms energy: -190.841248 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.253 (S_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: 324 Temperature: 0.900000 Total energy: -876.076471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.076471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.221709 (E_RNA) where: Base-Base interactions energy: -605.968 where: short stacking energy: -258.877 Base-Backbone interact. energy: -0.634 local terms energy: -269.619583 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -821.752186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.752186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.210504 (E_RNA) where: Base-Base interactions energy: -570.009 where: short stacking energy: -245.550 Base-Backbone interact. energy: -0.874 local terms energy: -251.327657 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -811.071261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.071261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.633685 (E_RNA) where: Base-Base interactions energy: -561.705 where: short stacking energy: -234.110 Base-Backbone interact. energy: 0.726 local terms energy: -250.654310 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -72.679 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -789.547798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.547798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.105742 (E_RNA) where: Base-Base interactions energy: -545.532 where: short stacking energy: -222.480 Base-Backbone interact. energy: -1.100 local terms energy: -243.474099 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: 0.558 (S_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: 324 Temperature: 1.100000 Total energy: -745.130901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.130901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.165747 (E_RNA) where: Base-Base interactions energy: -539.902 where: short stacking energy: -221.290 Base-Backbone interact. energy: 0.741 local terms energy: -207.005134 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -60.542 Dist. restrs. and SS energy: 1.035 (S_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: 324 Temperature: 1.150000 Total energy: -762.138597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.138597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.994649 (E_RNA) where: Base-Base interactions energy: -544.870 where: short stacking energy: -223.283 Base-Backbone interact. energy: -0.851 local terms energy: -217.273238 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -58.429 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -708.110316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.110316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.766545 (E_RNA) where: Base-Base interactions energy: -504.398 where: short stacking energy: -201.963 Base-Backbone interact. energy: -0.094 local terms energy: -204.274998 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.656 (S_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: 324 Temperature: 1.250000 Total energy: -678.731911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.731911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.215557 (E_RNA) where: Base-Base interactions energy: -475.353 where: short stacking energy: -185.228 Base-Backbone interact. energy: -0.653 local terms energy: -204.209131 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -647.486242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.486242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.880045 (E_RNA) where: Base-Base interactions energy: -444.377 where: short stacking energy: -179.674 Base-Backbone interact. energy: -1.046 local terms energy: -203.457051 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -629.788420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.788420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.237679 (E_RNA) where: Base-Base interactions energy: -446.180 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.795 local terms energy: -183.262154 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.449 (S_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: 325 Temperature: 0.900000 Total energy: -889.700840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.700840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.501006 (E_RNA) where: Base-Base interactions energy: -627.419 where: short stacking energy: -253.770 Base-Backbone interact. energy: -1.216 local terms energy: -261.866255 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -839.419090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.419090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.833755 (E_RNA) where: Base-Base interactions energy: -590.780 where: short stacking energy: -245.973 Base-Backbone interact. energy: -0.175 local terms energy: -248.878082 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -67.331 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -832.105490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.105490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.612476 (E_RNA) where: Base-Base interactions energy: -571.862 where: short stacking energy: -252.275 Base-Backbone interact. energy: -1.008 local terms energy: -259.742237 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -71.826 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -786.884600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.884600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.622180 (E_RNA) where: Base-Base interactions energy: -557.296 where: short stacking energy: -228.747 Base-Backbone interact. energy: -0.579 local terms energy: -229.746996 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: 0.738 (S_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: 325 Temperature: 1.100000 Total energy: -736.223160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.223160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.126307 (E_RNA) where: Base-Base interactions energy: -517.451 where: short stacking energy: -194.881 Base-Backbone interact. energy: -2.369 local terms energy: -217.305988 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -56.021 Dist. restrs. and SS energy: 0.903 (S_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: 325 Temperature: 1.150000 Total energy: -775.364843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.364843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.518860 (E_RNA) where: Base-Base interactions energy: -539.901 where: short stacking energy: -232.891 Base-Backbone interact. energy: -2.830 local terms energy: -233.788387 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -706.192198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.192198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.731434 (E_RNA) where: Base-Base interactions energy: -495.541 where: short stacking energy: -196.557 Base-Backbone interact. energy: 0.827 local terms energy: -212.017288 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.539 (S_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: 325 Temperature: 1.250000 Total energy: -708.918632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.918632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.537138 (E_RNA) where: Base-Base interactions energy: -480.065 where: short stacking energy: -206.390 Base-Backbone interact. energy: -0.276 local terms energy: -229.196475 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -57.460 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -638.351015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.351015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.836449 (E_RNA) where: Base-Base interactions energy: -459.003 where: short stacking energy: -170.478 Base-Backbone interact. energy: -2.495 local terms energy: -177.338292 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -630.138191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.138191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.546463 (E_RNA) where: Base-Base interactions energy: -445.801 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.435 local terms energy: -184.310412 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.408 (S_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: 326 Temperature: 0.900000 Total energy: -884.841451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.841451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.068339 (E_RNA) where: Base-Base interactions energy: -629.431 where: short stacking energy: -253.698 Base-Backbone interact. energy: 0.325 local terms energy: -255.962242 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -828.515691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.515691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.778717 (E_RNA) where: Base-Base interactions energy: -575.885 where: short stacking energy: -241.449 Base-Backbone interact. energy: -1.021 local terms energy: -251.872467 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -64.293 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -820.938167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.938167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.745265 (E_RNA) where: Base-Base interactions energy: -564.436 where: short stacking energy: -261.153 Base-Backbone interact. energy: -2.344 local terms energy: -254.964715 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -73.629 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -793.151968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.151968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.579464 (E_RNA) where: Base-Base interactions energy: -565.931 where: short stacking energy: -217.501 Base-Backbone interact. energy: -1.187 local terms energy: -226.461149 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 0.427 (S_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: 326 Temperature: 1.100000 Total energy: -787.334866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.334866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.578525 (E_RNA) where: Base-Base interactions energy: -548.151 where: short stacking energy: -226.502 Base-Backbone interact. energy: -1.810 local terms energy: -237.617085 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 0.244 (S_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: 326 Temperature: 1.150000 Total energy: -744.658245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.658245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.323907 (E_RNA) where: Base-Base interactions energy: -503.461 where: short stacking energy: -214.729 Base-Backbone interact. energy: -1.430 local terms energy: -240.432235 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -64.497 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -701.283056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.283056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.183149 (E_RNA) where: Base-Base interactions energy: -479.702 where: short stacking energy: -201.175 Base-Backbone interact. energy: -0.076 local terms energy: -222.405631 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.900 (S_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: 326 Temperature: 1.250000 Total energy: -694.456398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.456398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.259898 (E_RNA) where: Base-Base interactions energy: -489.913 where: short stacking energy: -188.786 Base-Backbone interact. energy: -2.196 local terms energy: -203.150410 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -637.907008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.907008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.273685 (E_RNA) where: Base-Base interactions energy: -466.743 where: short stacking energy: -181.933 Base-Backbone interact. energy: -1.567 local terms energy: -170.963256 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -642.828275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.828275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.674503 (E_RNA) where: Base-Base interactions energy: -443.614 where: short stacking energy: -175.017 Base-Backbone interact. energy: -1.502 local terms energy: -198.558642 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.846 (S_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: 327 Temperature: 0.900000 Total energy: -886.941955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.941955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.456492 (E_RNA) where: Base-Base interactions energy: -634.032 where: short stacking energy: -246.116 Base-Backbone interact. energy: -0.562 local terms energy: -252.861582 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. 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: -831.412483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.412483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.719844 (E_RNA) where: Base-Base interactions energy: -588.257 where: short stacking energy: -234.788 Base-Backbone interact. energy: 1.679 local terms energy: -245.141492 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. 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: -820.942922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.942922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.246667 (E_RNA) where: Base-Base interactions energy: -571.909 where: short stacking energy: -245.202 Base-Backbone interact. energy: -0.290 local terms energy: -249.047843 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -68.406 Dist. restrs. and SS energy: 0.304 (S_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: 327 Temperature: 1.050000 Total energy: -783.430148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.430148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.602519 (E_RNA) where: Base-Base interactions energy: -542.137 where: short stacking energy: -217.769 Base-Backbone interact. energy: -1.256 local terms energy: -240.209599 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: 0.172 (S_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: 327 Temperature: 1.100000 Total energy: -760.650237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.650237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.117669 (E_RNA) where: Base-Base interactions energy: -538.569 where: short stacking energy: -216.976 Base-Backbone interact. energy: -1.522 local terms energy: -221.026612 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -727.070272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.070272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.376677 (E_RNA) where: Base-Base interactions energy: -493.206 where: short stacking energy: -207.868 Base-Backbone interact. energy: 0.434 local terms energy: -234.604273 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 0.306 (S_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: 327 Temperature: 1.200000 Total energy: -706.891118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.891118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.330720 (E_RNA) where: Base-Base interactions energy: -507.460 where: short stacking energy: -189.419 Base-Backbone interact. energy: -0.060 local terms energy: -200.810780 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 1.440 (S_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: 327 Temperature: 1.250000 Total energy: -692.099717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.099717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.075994 (E_RNA) where: Base-Base interactions energy: -481.159 where: short stacking energy: -205.893 Base-Backbone interact. energy: -0.343 local terms energy: -211.573289 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -654.741999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.741999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.628514 (E_RNA) where: Base-Base interactions energy: -472.442 where: short stacking energy: -195.838 Base-Backbone interact. energy: -0.776 local terms energy: -182.410855 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -605.649341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.649341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.751497 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -191.456 Base-Backbone interact. energy: -0.893 local terms energy: -172.926305 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 1.102 (S_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: 328 Temperature: 0.900000 Total energy: -883.667665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.667665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.213570 (E_RNA) where: Base-Base interactions energy: -624.927 where: short stacking energy: -250.027 Base-Backbone interact. energy: -1.342 local terms energy: -257.945410 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. 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: -839.273363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.273363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.375934 (E_RNA) where: Base-Base interactions energy: -583.578 where: short stacking energy: -241.995 Base-Backbone interact. energy: -2.451 local terms energy: -253.346766 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -821.550212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.550212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.120090 (E_RNA) where: Base-Base interactions energy: -565.731 where: short stacking energy: -238.928 Base-Backbone interact. energy: 2.921 local terms energy: -259.310126 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -67.636 Dist. restrs. and SS energy: 0.570 (S_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: 328 Temperature: 1.050000 Total energy: -789.588815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.588815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.635840 (E_RNA) where: Base-Base interactions energy: -553.185 where: short stacking energy: -249.982 Base-Backbone interact. energy: -0.179 local terms energy: -237.272026 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: 1.047 (S_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: 328 Temperature: 1.100000 Total energy: -769.070762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.070762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.097999 (E_RNA) where: Base-Base interactions energy: -541.841 where: short stacking energy: -219.356 Base-Backbone interact. energy: -1.400 local terms energy: -226.856601 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -60.337 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -734.849831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.849831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.322202 (E_RNA) where: Base-Base interactions energy: -511.220 where: short stacking energy: -228.231 Base-Backbone interact. energy: 0.228 local terms energy: -224.330364 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: 0.472 (S_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: 328 Temperature: 1.200000 Total energy: -693.631889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.631889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.094787 (E_RNA) where: Base-Base interactions energy: -470.498 where: short stacking energy: -201.316 Base-Backbone interact. energy: -0.211 local terms energy: -225.386700 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -56.267 Dist. restrs. and SS energy: 2.463 (S_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: 328 Temperature: 1.250000 Total energy: -699.588402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.588402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.058755 (E_RNA) where: Base-Base interactions energy: -502.394 where: short stacking energy: -197.938 Base-Backbone interact. energy: -1.124 local terms energy: -196.541024 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -638.246657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.246657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.772412 (E_RNA) where: Base-Base interactions energy: -455.083 where: short stacking energy: -191.932 Base-Backbone interact. energy: -0.819 local terms energy: -186.870396 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -599.998949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.998949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.084731 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -185.914 Base-Backbone interact. energy: -0.626 local terms energy: -187.064162 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 10.086 (S_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: 329 Temperature: 0.900000 Total energy: -874.956797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.956797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.039142 (E_RNA) where: Base-Base interactions energy: -624.218 where: short stacking energy: -251.028 Base-Backbone interact. energy: 0.234 local terms energy: -251.054924 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -59.234 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -816.920344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.920344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.857150 (E_RNA) where: Base-Base interactions energy: -566.660 where: short stacking energy: -232.897 Base-Backbone interact. energy: -2.755 local terms energy: -248.442140 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -61.872 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -812.914031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.914031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.421155 (E_RNA) where: Base-Base interactions energy: -562.135 where: short stacking energy: -242.652 Base-Backbone interact. energy: -0.804 local terms energy: -250.482930 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -784.654329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.654329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.251199 (E_RNA) where: Base-Base interactions energy: -554.747 where: short stacking energy: -223.570 Base-Backbone interact. energy: -1.254 local terms energy: -229.249587 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: 0.597 (S_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: 329 Temperature: 1.100000 Total energy: -761.940571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.940571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.681264 (E_RNA) where: Base-Base interactions energy: -532.861 where: short stacking energy: -230.834 Base-Backbone interact. energy: 0.729 local terms energy: -230.550130 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -66.521 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -741.350030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.350030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.936764 (E_RNA) where: Base-Base interactions energy: -531.232 where: short stacking energy: -226.676 Base-Backbone interact. energy: -1.328 local terms energy: -209.377197 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.587 (S_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: 329 Temperature: 1.200000 Total energy: -713.932639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.932639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.503360 (E_RNA) where: Base-Base interactions energy: -497.444 where: short stacking energy: -212.207 Base-Backbone interact. energy: -1.138 local terms energy: -215.921725 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -57.044 Dist. restrs. and SS energy: 0.571 (S_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: 329 Temperature: 1.250000 Total energy: -682.223838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.223838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.296856 (E_RNA) where: Base-Base interactions energy: -470.338 where: short stacking energy: -199.764 Base-Backbone interact. energy: -1.899 local terms energy: -211.060004 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -56.972 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -644.097378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.097378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.789213 (E_RNA) where: Base-Base interactions energy: -464.463 where: short stacking energy: -187.816 Base-Backbone interact. energy: 1.860 local terms energy: -182.185587 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -621.784774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.784774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.661470 (E_RNA) where: Base-Base interactions energy: -438.531 where: short stacking energy: -179.327 Base-Backbone interact. energy: 0.296 local terms energy: -190.426069 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 6.877 (S_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: 330 Temperature: 0.900000 Total energy: -882.850456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.850456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.550166 (E_RNA) where: Base-Base interactions energy: -632.886 where: short stacking energy: -250.923 Base-Backbone interact. energy: -0.089 local terms energy: -250.574495 where: bonds (distance) C4'-P energy: -53.786 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -64.647 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -827.085259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.085259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.984635 (E_RNA) where: Base-Base interactions energy: -564.607 where: short stacking energy: -236.164 Base-Backbone interact. energy: -1.754 local terms energy: -261.623325 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -808.609227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.609227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.896714 (E_RNA) where: Base-Base interactions energy: -550.520 where: short stacking energy: -234.302 Base-Backbone interact. energy: -2.298 local terms energy: -256.078246 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -65.695 Dist. restrs. and SS energy: 0.287 (S_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: 330 Temperature: 1.050000 Total energy: -804.946772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.946772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.446454 (E_RNA) where: Base-Base interactions energy: -568.021 where: short stacking energy: -238.730 Base-Backbone interact. energy: -2.346 local terms energy: -235.079684 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -757.666439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.666439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.535120 (E_RNA) where: Base-Base interactions energy: -539.865 where: short stacking energy: -229.925 Base-Backbone interact. energy: -1.148 local terms energy: -217.521759 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -62.670 Dist. restrs. and SS energy: 0.869 (S_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: 330 Temperature: 1.150000 Total energy: -756.093603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.093603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.507135 (E_RNA) where: Base-Base interactions energy: -526.185 where: short stacking energy: -221.548 Base-Backbone interact. energy: -1.191 local terms energy: -229.131261 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -733.116940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.116940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.476547 (E_RNA) where: Base-Base interactions energy: -513.625 where: short stacking energy: -193.770 Base-Backbone interact. energy: -0.520 local terms energy: -219.331626 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.360 (S_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: 330 Temperature: 1.250000 Total energy: -701.184446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.184446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.714562 (E_RNA) where: Base-Base interactions energy: -499.641 where: short stacking energy: -214.426 Base-Backbone interact. energy: 1.583 local terms energy: -203.656692 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -686.868977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.868977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.704654 (E_RNA) where: Base-Base interactions energy: -476.829 where: short stacking energy: -191.669 Base-Backbone interact. energy: -0.101 local terms energy: -210.775305 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. 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: -603.006547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.006547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.895207 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -169.025 Base-Backbone interact. energy: 0.964 local terms energy: -178.313639 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.889 (S_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: 331 Temperature: 0.900000 Total energy: -900.408809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.408809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.736871 (E_RNA) where: Base-Base interactions energy: -633.002 where: short stacking energy: -255.861 Base-Backbone interact. energy: -2.350 local terms energy: -265.385373 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -839.671721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.671721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.052595 (E_RNA) where: Base-Base interactions energy: -577.654 where: short stacking energy: -249.878 Base-Backbone interact. energy: 0.073 local terms energy: -262.470982 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -70.665 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -792.595480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.595480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.040328 (E_RNA) where: Base-Base interactions energy: -547.271 where: short stacking energy: -236.839 Base-Backbone interact. energy: 0.967 local terms energy: -246.736788 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -65.418 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -809.538962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.538962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.243721 (E_RNA) where: Base-Base interactions energy: -561.348 where: short stacking energy: -246.063 Base-Backbone interact. energy: 1.092 local terms energy: -249.988610 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -737.405482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.405482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.805635 (E_RNA) where: Base-Base interactions energy: -515.119 where: short stacking energy: -210.309 Base-Backbone interact. energy: -1.291 local terms energy: -221.396006 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.400 (S_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: 331 Temperature: 1.150000 Total energy: -752.781739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.781739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.397231 (E_RNA) where: Base-Base interactions energy: -524.375 where: short stacking energy: -205.959 Base-Backbone interact. energy: 1.658 local terms energy: -230.680569 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -717.306298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.306298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.804068 (E_RNA) where: Base-Base interactions energy: -504.147 where: short stacking energy: -200.737 Base-Backbone interact. energy: -1.351 local terms energy: -212.306286 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -60.323 Dist. restrs. and SS energy: 0.498 (S_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: 331 Temperature: 1.250000 Total energy: -671.304651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.304651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.989652 (E_RNA) where: Base-Base interactions energy: -469.657 where: short stacking energy: -181.834 Base-Backbone interact. energy: -1.802 local terms energy: -200.531634 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -625.907244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.907244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.176035 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.955 local terms energy: -198.792213 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. 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: -645.193983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.193983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.528701 (E_RNA) where: Base-Base interactions energy: -455.844 where: short stacking energy: -185.264 Base-Backbone interact. energy: -0.555 local terms energy: -189.129847 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -862.834636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.834636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.330360 (E_RNA) where: Base-Base interactions energy: -592.556 where: short stacking energy: -269.911 Base-Backbone interact. energy: -0.942 local terms energy: -269.832386 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -44.295 tors. eta vs tors. theta energy: -78.930 Dist. restrs. and SS energy: 0.496 (S_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: 332 Temperature: 0.950000 Total energy: -878.388467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.388467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.478238 (E_RNA) where: Base-Base interactions energy: -624.621 where: short stacking energy: -250.426 Base-Backbone interact. energy: -1.440 local terms energy: -253.417003 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -814.247003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.247003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.839057 (E_RNA) where: Base-Base interactions energy: -554.046 where: short stacking energy: -240.782 Base-Backbone interact. energy: -0.499 local terms energy: -260.294389 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -792.843635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.843635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.150556 (E_RNA) where: Base-Base interactions energy: -551.733 where: short stacking energy: -233.903 Base-Backbone interact. energy: -0.316 local terms energy: -241.100753 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -761.257662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.257662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.864518 (E_RNA) where: Base-Base interactions energy: -538.258 where: short stacking energy: -236.074 Base-Backbone interact. energy: 0.391 local terms energy: -223.997011 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -60.182 Dist. restrs. and SS energy: 0.607 (S_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: 332 Temperature: 1.150000 Total energy: -756.061724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.061724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.747347 (E_RNA) where: Base-Base interactions energy: -536.963 where: short stacking energy: -232.055 Base-Backbone interact. energy: -0.825 local terms energy: -218.959491 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -62.581 Dist. restrs. and SS energy: 0.686 (S_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: 332 Temperature: 1.200000 Total energy: -672.595081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.595081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.039918 (E_RNA) where: Base-Base interactions energy: -479.152 where: short stacking energy: -192.074 Base-Backbone interact. energy: -0.270 local terms energy: -196.617620 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 3.445 (S_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: 332 Temperature: 1.250000 Total energy: -679.875463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.875463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.894005 (E_RNA) where: Base-Base interactions energy: -472.214 where: short stacking energy: -196.696 Base-Backbone interact. energy: -0.153 local terms energy: -208.527355 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. 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: -662.938261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.938261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.564061 (E_RNA) where: Base-Base interactions energy: -463.384 where: short stacking energy: -192.665 Base-Backbone interact. energy: 0.028 local terms energy: -200.208245 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -627.891483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.891483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.345086 (E_RNA) where: Base-Base interactions energy: -437.413 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.340 local terms energy: -190.591386 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -876.754631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.754631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.877652 (E_RNA) where: Base-Base interactions energy: -602.484 where: short stacking energy: -252.602 Base-Backbone interact. energy: 1.042 local terms energy: -275.435960 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -77.707 Dist. restrs. and SS energy: 0.123 (S_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: 333 Temperature: 0.950000 Total energy: -860.678138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.678138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.935664 (E_RNA) where: Base-Base interactions energy: -603.698 where: short stacking energy: -248.745 Base-Backbone interact. energy: -1.180 local terms energy: -256.058045 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -62.660 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. 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: -824.840312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.840312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.116942 (E_RNA) where: Base-Base interactions energy: -575.868 where: short stacking energy: -243.436 Base-Backbone interact. energy: -0.919 local terms energy: -248.329459 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -61.844 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -810.288652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.288652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.622752 (E_RNA) where: Base-Base interactions energy: -562.463 where: short stacking energy: -230.931 Base-Backbone interact. energy: -0.849 local terms energy: -247.310982 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -781.521905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.521905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.913865 (E_RNA) where: Base-Base interactions energy: -539.243 where: short stacking energy: -229.793 Base-Backbone interact. energy: -1.561 local terms energy: -241.110422 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: 0.392 (S_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: 333 Temperature: 1.150000 Total energy: -732.481356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.481356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.141106 (E_RNA) where: Base-Base interactions energy: -531.433 where: short stacking energy: -226.994 Base-Backbone interact. energy: 1.763 local terms energy: -203.470543 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 0.660 (S_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: 333 Temperature: 1.200000 Total energy: -697.933721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.933721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.147352 (E_RNA) where: Base-Base interactions energy: -485.454 where: short stacking energy: -210.108 Base-Backbone interact. energy: 2.001 local terms energy: -215.694368 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -60.865 Dist. restrs. and SS energy: 1.214 (S_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: 333 Temperature: 1.250000 Total energy: -671.844449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.844449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.506346 (E_RNA) where: Base-Base interactions energy: -478.621 where: short stacking energy: -194.944 Base-Backbone interact. energy: -0.796 local terms energy: -193.089531 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. 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: -621.212846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.212846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.460820 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -180.703 Base-Backbone interact. energy: 2.926 local terms energy: -187.499328 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -628.932032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.932032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.169755 (E_RNA) where: Base-Base interactions energy: -428.736 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.905 local terms energy: -200.528027 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 1.238 (S_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: 334 Temperature: 0.900000 Total energy: -879.258717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.258717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.524792 (E_RNA) where: Base-Base interactions energy: -625.998 where: short stacking energy: -251.803 Base-Backbone interact. energy: -1.060 local terms energy: -252.466444 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -851.552970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.552970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.968666 (E_RNA) where: Base-Base interactions energy: -596.479 where: short stacking energy: -250.218 Base-Backbone interact. energy: -0.975 local terms energy: -254.515109 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -73.047 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -819.767116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.767116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.943056 (E_RNA) where: Base-Base interactions energy: -567.675 where: short stacking energy: -243.123 Base-Backbone interact. energy: -1.920 local terms energy: -250.348227 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: 0.176 (S_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: 334 Temperature: 1.050000 Total energy: -802.032054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.032054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.316145 (E_RNA) where: Base-Base interactions energy: -559.611 where: short stacking energy: -238.564 Base-Backbone interact. energy: -1.434 local terms energy: -241.270880 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -62.219 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -768.376542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.376542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.059912 (E_RNA) where: Base-Base interactions energy: -524.341 where: short stacking energy: -227.703 Base-Backbone interact. energy: 2.677 local terms energy: -247.395761 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -773.110238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.110238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.330366 (E_RNA) where: Base-Base interactions energy: -546.073 where: short stacking energy: -233.861 Base-Backbone interact. energy: -1.023 local terms energy: -226.233527 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -70.725 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -684.978090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.978090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.321989 (E_RNA) where: Base-Base interactions energy: -469.110 where: short stacking energy: -193.617 Base-Backbone interact. energy: -1.402 local terms energy: -214.810391 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -702.889550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.889550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.104876 (E_RNA) where: Base-Base interactions energy: -494.433 where: short stacking energy: -195.052 Base-Backbone interact. energy: -0.165 local terms energy: -209.506720 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -632.720527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.720527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.787282 (E_RNA) where: Base-Base interactions energy: -455.412 where: short stacking energy: -192.877 Base-Backbone interact. energy: 0.600 local terms energy: -178.974652 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. 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: -607.676138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.676138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.780909 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.634 local terms energy: -197.983738 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 4.105 (S_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: 335 Temperature: 0.900000 Total energy: -867.448037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.448037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.746798 (E_RNA) where: Base-Base interactions energy: -605.775 where: short stacking energy: -246.051 Base-Backbone interact. energy: -1.392 local terms energy: -261.579605 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -839.716735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.716735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.431643 (E_RNA) where: Base-Base interactions energy: -599.059 where: short stacking energy: -223.890 Base-Backbone interact. energy: -0.960 local terms energy: -240.411857 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -65.588 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -822.559423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.559423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.083927 (E_RNA) where: Base-Base interactions energy: -585.541 where: short stacking energy: -235.074 Base-Backbone interact. energy: 0.081 local terms energy: -237.623298 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -65.471 Dist. restrs. and SS energy: 0.525 (S_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: 335 Temperature: 1.050000 Total energy: -804.508928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.508928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.994028 (E_RNA) where: Base-Base interactions energy: -557.222 where: short stacking energy: -240.033 Base-Backbone interact. energy: -1.651 local terms energy: -246.121018 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -66.627 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -764.294828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.294828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.519774 (E_RNA) where: Base-Base interactions energy: -520.401 where: short stacking energy: -220.164 Base-Backbone interact. energy: -1.423 local terms energy: -243.695003 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -754.365328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.365328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.212383 (E_RNA) where: Base-Base interactions energy: -532.646 where: short stacking energy: -224.972 Base-Backbone interact. energy: -0.081 local terms energy: -222.485055 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -63.561 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -714.244573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.244573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.272272 (E_RNA) where: Base-Base interactions energy: -504.870 where: short stacking energy: -208.139 Base-Backbone interact. energy: -0.081 local terms energy: -210.321041 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -57.891 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -700.202133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.202133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.696477 (E_RNA) where: Base-Base interactions energy: -495.530 where: short stacking energy: -200.983 Base-Backbone interact. energy: -1.216 local terms energy: -203.950855 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -646.169997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.169997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.486620 (E_RNA) where: Base-Base interactions energy: -438.869 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.966 local terms energy: -206.652288 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. 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: -598.029435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.029435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.239378 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -176.517 Base-Backbone interact. energy: 0.646 local terms energy: -199.365163 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 2.210 (S_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: 336 Temperature: 0.900000 Total energy: -888.391841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.391841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.534516 (E_RNA) where: Base-Base interactions energy: -624.313 where: short stacking energy: -240.489 Base-Backbone interact. energy: -0.738 local terms energy: -263.483647 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -844.326630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.326630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.894932 (E_RNA) where: Base-Base interactions energy: -588.548 where: short stacking energy: -256.226 Base-Backbone interact. energy: -1.789 local terms energy: -254.558271 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -71.003 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -807.131355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.131355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.524191 (E_RNA) where: Base-Base interactions energy: -564.885 where: short stacking energy: -227.415 Base-Backbone interact. energy: -0.864 local terms energy: -241.775384 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -63.848 Dist. restrs. and SS energy: 0.393 (S_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: 336 Temperature: 1.050000 Total energy: -788.946813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.946813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.355711 (E_RNA) where: Base-Base interactions energy: -555.888 where: short stacking energy: -223.683 Base-Backbone interact. energy: 2.418 local terms energy: -235.885859 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: 0.409 (S_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: 336 Temperature: 1.100000 Total energy: -764.282894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.282894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.561027 (E_RNA) where: Base-Base interactions energy: -532.008 where: short stacking energy: -211.573 Base-Backbone interact. energy: -2.912 local terms energy: -229.641750 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -58.452 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. 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: -724.131607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.131607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.331304 (E_RNA) where: Base-Base interactions energy: -491.443 where: short stacking energy: -206.018 Base-Backbone interact. energy: -0.695 local terms energy: -233.192350 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -57.949 Dist. restrs. and SS energy: 1.200 (S_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: 336 Temperature: 1.200000 Total energy: -704.544208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.544208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.463724 (E_RNA) where: Base-Base interactions energy: -503.764 where: short stacking energy: -206.564 Base-Backbone interact. energy: -0.146 local terms energy: -201.553505 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -55.818 Dist. restrs. and SS energy: 0.920 (S_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: 336 Temperature: 1.250000 Total energy: -656.338157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.338157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.064096 (E_RNA) where: Base-Base interactions energy: -460.687 where: short stacking energy: -195.317 Base-Backbone interact. energy: -0.277 local terms energy: -196.099952 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. 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: -654.653509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.653509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.822752 (E_RNA) where: Base-Base interactions energy: -474.004 where: short stacking energy: -185.661 Base-Backbone interact. energy: 7.731 local terms energy: -188.550209 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -644.112874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.112874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.819187 (E_RNA) where: Base-Base interactions energy: -474.342 where: short stacking energy: -195.382 Base-Backbone interact. energy: 0.641 local terms energy: -172.118636 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 1.706 (S_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: 337 Temperature: 0.900000 Total energy: -883.504475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.504475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.816301 (E_RNA) where: Base-Base interactions energy: -628.619 where: short stacking energy: -235.599 Base-Backbone interact. energy: -1.760 local terms energy: -253.437139 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -65.214 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -826.120937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.120937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.258932 (E_RNA) where: Base-Base interactions energy: -582.082 where: short stacking energy: -233.608 Base-Backbone interact. energy: 0.318 local terms energy: -244.495648 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -825.110953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.110953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.373646 (E_RNA) where: Base-Base interactions energy: -574.662 where: short stacking energy: -257.469 Base-Backbone interact. energy: -0.464 local terms energy: -250.248147 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 0.263 (S_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: 337 Temperature: 1.050000 Total energy: -794.248050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.248050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.576976 (E_RNA) where: Base-Base interactions energy: -549.673 where: short stacking energy: -232.728 Base-Backbone interact. energy: -0.539 local terms energy: -244.364592 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -69.436 Dist. restrs. and SS energy: 0.329 (S_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: 337 Temperature: 1.100000 Total energy: -766.258736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.258736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.039397 (E_RNA) where: Base-Base interactions energy: -544.916 where: short stacking energy: -219.288 Base-Backbone interact. energy: -0.299 local terms energy: -221.824355 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -63.493 Dist. restrs. and SS energy: 0.781 (S_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: 337 Temperature: 1.150000 Total energy: -768.048976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.048976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.773734 (E_RNA) where: Base-Base interactions energy: -537.730 where: short stacking energy: -228.512 Base-Backbone interact. energy: -0.514 local terms energy: -230.529590 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. 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: -715.946348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.946348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.610240 (E_RNA) where: Base-Base interactions energy: -505.926 where: short stacking energy: -219.190 Base-Backbone interact. energy: 1.572 local terms energy: -212.255955 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.664 (S_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: 337 Temperature: 1.250000 Total energy: -669.598556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.598556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.804244 (E_RNA) where: Base-Base interactions energy: -472.905 where: short stacking energy: -196.931 Base-Backbone interact. energy: -1.834 local terms energy: -196.065703 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. 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: -636.819796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.819796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.226416 (E_RNA) where: Base-Base interactions energy: -447.540 where: short stacking energy: -187.667 Base-Backbone interact. energy: -2.317 local terms energy: -187.370042 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -600.848606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.848606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234563 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.125 local terms energy: -181.899728 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.386 (S_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: 338 Temperature: 0.900000 Total energy: -876.275517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.275517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.269293 (E_RNA) where: Base-Base interactions energy: -621.341 where: short stacking energy: -245.772 Base-Backbone interact. energy: 0.239 local terms energy: -256.166807 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -64.898 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -812.244360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.244360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.725741 (E_RNA) where: Base-Base interactions energy: -563.383 where: short stacking energy: -226.453 Base-Backbone interact. energy: -0.869 local terms energy: -248.472942 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -809.173442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.173442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.493929 (E_RNA) where: Base-Base interactions energy: -568.949 where: short stacking energy: -244.109 Base-Backbone interact. energy: -1.506 local terms energy: -239.039530 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -68.138 Dist. restrs. and SS energy: 0.320 (S_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: 338 Temperature: 1.050000 Total energy: -800.356005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.356005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.296371 (E_RNA) where: Base-Base interactions energy: -556.639 where: short stacking energy: -240.598 Base-Backbone interact. energy: 3.877 local terms energy: -248.534818 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -65.466 Dist. restrs. and SS energy: 0.940 (S_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: -773.988622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.988622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.517401 (E_RNA) where: Base-Base interactions energy: -545.127 where: short stacking energy: -233.115 Base-Backbone interact. energy: -0.414 local terms energy: -228.976699 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -738.726473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.726473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.532125 (E_RNA) where: Base-Base interactions energy: -512.364 where: short stacking energy: -228.032 Base-Backbone interact. energy: 0.319 local terms energy: -227.487563 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. 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: -701.634795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.634795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.902770 (E_RNA) where: Base-Base interactions energy: -501.066 where: short stacking energy: -216.934 Base-Backbone interact. energy: -1.103 local terms energy: -199.733724 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 0.268 (S_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: 338 Temperature: 1.250000 Total energy: -664.123063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.123063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.995853 (E_RNA) where: Base-Base interactions energy: -448.413 where: short stacking energy: -183.513 Base-Backbone interact. energy: -0.563 local terms energy: -216.020024 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -661.813972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.813972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.118888 (E_RNA) where: Base-Base interactions energy: -460.911 where: short stacking energy: -189.756 Base-Backbone interact. energy: 0.066 local terms energy: -202.274052 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -645.842337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.842337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.414510 (E_RNA) where: Base-Base interactions energy: -445.864 where: short stacking energy: -193.171 Base-Backbone interact. energy: -0.321 local terms energy: -200.229639 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.572 (S_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: 339 Temperature: 0.900000 Total energy: -887.257329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.257329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.075180 (E_RNA) where: Base-Base interactions energy: -625.912 where: short stacking energy: -242.803 Base-Backbone interact. energy: -0.809 local terms energy: -261.354102 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -68.671 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. 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: -838.694525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.694525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.896354 (E_RNA) where: Base-Base interactions energy: -577.847 where: short stacking energy: -237.808 Base-Backbone interact. energy: -4.502 local terms energy: -256.547824 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -74.666 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -812.510006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.510006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.759074 (E_RNA) where: Base-Base interactions energy: -561.358 where: short stacking energy: -237.449 Base-Backbone interact. energy: 0.299 local terms energy: -251.700903 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -64.491 Dist. restrs. and SS energy: 0.249 (S_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: 339 Temperature: 1.050000 Total energy: -810.490197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.490197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.076180 (E_RNA) where: Base-Base interactions energy: -569.050 where: short stacking energy: -231.795 Base-Backbone interact. energy: -0.562 local terms energy: -241.464394 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: 0.586 (S_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: -781.719741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.719741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.092495 (E_RNA) where: Base-Base interactions energy: -541.290 where: short stacking energy: -231.326 Base-Backbone interact. energy: -2.327 local terms energy: -238.475584 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -70.102 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. 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: -755.878167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.878167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.749110 (E_RNA) where: Base-Base interactions energy: -542.045 where: short stacking energy: -224.916 Base-Backbone interact. energy: -1.709 local terms energy: -212.994493 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -718.793440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.793440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.046622 (E_RNA) where: Base-Base interactions energy: -498.233 where: short stacking energy: -204.996 Base-Backbone interact. energy: 1.930 local terms energy: -222.743358 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -55.863 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -685.337995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.337995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.872104 (E_RNA) where: Base-Base interactions energy: -479.872 where: short stacking energy: -187.172 Base-Backbone interact. energy: 0.671 local terms energy: -206.671285 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -682.473068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.473068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.945039 (E_RNA) where: Base-Base interactions energy: -478.114 where: short stacking energy: -208.864 Base-Backbone interact. energy: -0.568 local terms energy: -204.263843 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -56.273 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -630.300963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.300963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.570197 (E_RNA) where: Base-Base interactions energy: -451.741 where: short stacking energy: -181.353 Base-Backbone interact. energy: -1.142 local terms energy: -177.687206 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.269 (S_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: 340 Temperature: 0.900000 Total energy: -889.433199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.433199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.049856 (E_RNA) where: Base-Base interactions energy: -628.275 where: short stacking energy: -254.812 Base-Backbone interact. energy: -0.186 local terms energy: -261.589377 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. 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: -847.080794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.080794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.273739 (E_RNA) where: Base-Base interactions energy: -603.721 where: short stacking energy: -233.935 Base-Backbone interact. energy: -2.158 local terms energy: -241.394899 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -845.494014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.494014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.715533 (E_RNA) where: Base-Base interactions energy: -579.027 where: short stacking energy: -250.692 Base-Backbone interact. energy: -1.253 local terms energy: -265.436279 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -67.086 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -782.606569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.606569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.078791 (E_RNA) where: Base-Base interactions energy: -544.643 where: short stacking energy: -234.190 Base-Backbone interact. energy: 4.215 local terms energy: -242.650826 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: 0.472 (S_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: 340 Temperature: 1.100000 Total energy: -788.971865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.971865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.422418 (E_RNA) where: Base-Base interactions energy: -551.268 where: short stacking energy: -237.004 Base-Backbone interact. energy: 1.172 local terms energy: -239.326641 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -64.336 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -725.855946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.855946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.540026 (E_RNA) where: Base-Base interactions energy: -503.448 where: short stacking energy: -208.112 Base-Backbone interact. energy: 0.044 local terms energy: -223.136207 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -729.464350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.464350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.677110 (E_RNA) where: Base-Base interactions energy: -504.418 where: short stacking energy: -218.127 Base-Backbone interact. energy: -0.713 local terms energy: -224.546336 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -61.043 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -700.091325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.091325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.612251 (E_RNA) where: Base-Base interactions energy: -494.976 where: short stacking energy: -198.791 Base-Backbone interact. energy: 1.689 local terms energy: -209.325851 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -56.157 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -686.110346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.110346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.481035 (E_RNA) where: Base-Base interactions energy: -490.060 where: short stacking energy: -202.326 Base-Backbone interact. energy: -0.876 local terms energy: -195.545250 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -627.934406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.934406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.598646 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -169.155 Base-Backbone interact. energy: 1.093 local terms energy: -200.356465 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.664 (S_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: 341 Temperature: 0.900000 Total energy: -902.399012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.399012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.694891 (E_RNA) where: Base-Base interactions energy: -644.387 where: short stacking energy: -255.663 Base-Backbone interact. energy: -0.745 local terms energy: -257.562511 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -69.750 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -839.601914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.601914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.746794 (E_RNA) where: Base-Base interactions energy: -594.710 where: short stacking energy: -242.779 Base-Backbone interact. energy: -2.508 local terms energy: -243.528124 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -820.966887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.966887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.198581 (E_RNA) where: Base-Base interactions energy: -573.279 where: short stacking energy: -249.480 Base-Backbone interact. energy: -0.509 local terms energy: -248.410136 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -70.379 Dist. restrs. and SS energy: 1.232 (S_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: 341 Temperature: 1.050000 Total energy: -809.258031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.258031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.659914 (E_RNA) where: Base-Base interactions energy: -571.351 where: short stacking energy: -252.854 Base-Backbone interact. energy: -0.342 local terms energy: -237.967286 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: 0.402 (S_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: 341 Temperature: 1.100000 Total energy: -760.540081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.540081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.797057 (E_RNA) where: Base-Base interactions energy: -526.903 where: short stacking energy: -227.772 Base-Backbone interact. energy: -1.532 local terms energy: -233.362420 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -58.863 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -723.569533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.569533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.672693 (E_RNA) where: Base-Base interactions energy: -501.959 where: short stacking energy: -212.029 Base-Backbone interact. energy: 1.617 local terms energy: -224.330533 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -701.098076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.098076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.697385 (E_RNA) where: Base-Base interactions energy: -489.376 where: short stacking energy: -200.242 Base-Backbone interact. energy: 2.803 local terms energy: -216.124120 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -60.586 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -677.099603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.099603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.693758 (E_RNA) where: Base-Base interactions energy: -474.761 where: short stacking energy: -194.369 Base-Backbone interact. energy: 1.415 local terms energy: -205.347099 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -658.817011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.817011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.469906 (E_RNA) where: Base-Base interactions energy: -449.412 where: short stacking energy: -194.933 Base-Backbone interact. energy: -0.634 local terms energy: -209.423887 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -622.629788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.629788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.441400 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -175.925 Base-Backbone interact. energy: -0.665 local terms energy: -189.883887 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -890.977260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.977260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.313433 (E_RNA) where: Base-Base interactions energy: -638.002 where: short stacking energy: -234.519 Base-Backbone interact. energy: -0.038 local terms energy: -254.272872 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -69.984 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -846.680192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.680192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.893598 (E_RNA) where: Base-Base interactions energy: -574.269 where: short stacking energy: -239.033 Base-Backbone interact. energy: -1.118 local terms energy: -271.506050 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -71.531 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -823.308563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.308563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.004700 (E_RNA) where: Base-Base interactions energy: -581.477 where: short stacking energy: -247.015 Base-Backbone interact. energy: -1.823 local terms energy: -240.704319 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -67.310 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -788.539038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.539038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.185515 (E_RNA) where: Base-Base interactions energy: -566.962 where: short stacking energy: -248.289 Base-Backbone interact. energy: -0.803 local terms energy: -221.420957 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: 0.646 (S_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: 342 Temperature: 1.100000 Total energy: -742.298911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.298911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.209524 (E_RNA) where: Base-Base interactions energy: -511.591 where: short stacking energy: -204.804 Base-Backbone interact. energy: 3.240 local terms energy: -234.858799 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: 0.911 (S_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: 342 Temperature: 1.150000 Total energy: -741.755296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.755296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.089786 (E_RNA) where: Base-Base interactions energy: -508.350 where: short stacking energy: -200.131 Base-Backbone interact. energy: -0.788 local terms energy: -232.952279 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -55.359 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -710.958758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.958758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.824795 (E_RNA) where: Base-Base interactions energy: -505.935 where: short stacking energy: -200.671 Base-Backbone interact. energy: -0.898 local terms energy: -207.992139 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -685.174723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.174723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.587565 (E_RNA) where: Base-Base interactions energy: -481.154 where: short stacking energy: -218.461 Base-Backbone interact. energy: -0.689 local terms energy: -204.744511 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -646.917620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.917620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.485715 (E_RNA) where: Base-Base interactions energy: -454.083 where: short stacking energy: -193.446 Base-Backbone interact. energy: 3.700 local terms energy: -197.103280 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -654.827466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.827466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.855167 (E_RNA) where: Base-Base interactions energy: -459.127 where: short stacking energy: -184.958 Base-Backbone interact. energy: -1.878 local terms energy: -197.849563 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -879.500888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.500888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.943102 (E_RNA) where: Base-Base interactions energy: -621.182 where: short stacking energy: -242.709 Base-Backbone interact. energy: -0.275 local terms energy: -258.486216 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -70.525 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. 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: -839.299230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.299230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.088729 (E_RNA) where: Base-Base interactions energy: -583.101 where: short stacking energy: -247.835 Base-Backbone interact. energy: -1.242 local terms energy: -255.746515 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -70.934 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -822.281821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.281821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.549402 (E_RNA) where: Base-Base interactions energy: -573.715 where: short stacking energy: -254.484 Base-Backbone interact. energy: -1.302 local terms energy: -247.532953 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -64.118 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -817.586916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.586916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.982432 (E_RNA) where: Base-Base interactions energy: -566.697 where: short stacking energy: -243.763 Base-Backbone interact. energy: -0.346 local terms energy: -250.939016 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: 0.396 (S_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: 343 Temperature: 1.100000 Total energy: -753.803339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.803339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.329576 (E_RNA) where: Base-Base interactions energy: -515.203 where: short stacking energy: -220.879 Base-Backbone interact. energy: -1.134 local terms energy: -237.992513 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -60.848 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -731.137518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.137518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.457192 (E_RNA) where: Base-Base interactions energy: -509.243 where: short stacking energy: -210.829 Base-Backbone interact. energy: -0.792 local terms energy: -221.422038 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.320 (S_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: 343 Temperature: 1.200000 Total energy: -703.062481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.062481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.834313 (E_RNA) where: Base-Base interactions energy: -488.489 where: short stacking energy: -198.722 Base-Backbone interact. energy: -0.568 local terms energy: -214.776831 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -56.284 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -658.120276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.120276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.548849 (E_RNA) where: Base-Base interactions energy: -454.925 where: short stacking energy: -195.142 Base-Backbone interact. energy: -1.149 local terms energy: -204.475725 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -690.468393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.468393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.136050 (E_RNA) where: Base-Base interactions energy: -493.249 where: short stacking energy: -201.686 Base-Backbone interact. energy: -0.517 local terms energy: -197.369786 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -629.164609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.164609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.350247 (E_RNA) where: Base-Base interactions energy: -446.775 where: short stacking energy: -185.221 Base-Backbone interact. energy: -0.948 local terms energy: -182.626531 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 1.186 (S_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: 344 Temperature: 0.900000 Total energy: -887.726623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.726623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.052292 (E_RNA) where: Base-Base interactions energy: -639.819 where: short stacking energy: -257.321 Base-Backbone interact. energy: 1.711 local terms energy: -250.943822 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -69.175 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. 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: -826.580714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.580714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.130315 (E_RNA) where: Base-Base interactions energy: -569.956 where: short stacking energy: -229.951 Base-Backbone interact. energy: -2.865 local terms energy: -254.309790 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -66.271 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -809.299337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.299337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.862285 (E_RNA) where: Base-Base interactions energy: -561.615 where: short stacking energy: -244.789 Base-Backbone interact. energy: -1.561 local terms energy: -246.686660 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -66.978 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -792.251192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.251192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.419493 (E_RNA) where: Base-Base interactions energy: -561.073 where: short stacking energy: -233.457 Base-Backbone interact. energy: -0.707 local terms energy: -231.638653 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -60.577 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -764.066507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.066507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.424395 (E_RNA) where: Base-Base interactions energy: -534.738 where: short stacking energy: -228.517 Base-Backbone interact. energy: -0.743 local terms energy: -228.943155 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 0.358 (S_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: 344 Temperature: 1.150000 Total energy: -745.191976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.191976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.632907 (E_RNA) where: Base-Base interactions energy: -518.470 where: short stacking energy: -214.050 Base-Backbone interact. energy: 0.155 local terms energy: -228.317440 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 1.441 (S_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: 344 Temperature: 1.200000 Total energy: -714.122904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.122904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.647269 (E_RNA) where: Base-Base interactions energy: -496.715 where: short stacking energy: -202.305 Base-Backbone interact. energy: 0.413 local terms energy: -219.345417 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -659.776291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.776291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.021109 (E_RNA) where: Base-Base interactions energy: -452.453 where: short stacking energy: -193.937 Base-Backbone interact. energy: -2.514 local terms energy: -207.054264 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -655.817078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.817078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.050893 (E_RNA) where: Base-Base interactions energy: -446.915 where: short stacking energy: -183.282 Base-Backbone interact. energy: -0.397 local terms energy: -209.739497 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -631.284496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.284496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.457344 (E_RNA) where: Base-Base interactions energy: -449.410 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.431 local terms energy: -181.616138 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.173 (S_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: 345 Temperature: 0.900000 Total energy: -872.409835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.409835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.885993 (E_RNA) where: Base-Base interactions energy: -607.055 where: short stacking energy: -245.570 Base-Backbone interact. energy: -2.558 local terms energy: -263.272729 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -66.166 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -821.397094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.397094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.689673 (E_RNA) where: Base-Base interactions energy: -579.964 where: short stacking energy: -240.509 Base-Backbone interact. energy: -1.533 local terms energy: -240.192687 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -822.959232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.959232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.142579 (E_RNA) where: Base-Base interactions energy: -566.565 where: short stacking energy: -237.072 Base-Backbone interact. energy: -0.978 local terms energy: -255.599109 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -67.318 Dist. restrs. and SS energy: 0.183 (S_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: 345 Temperature: 1.050000 Total energy: -781.897272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.897272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.623110 (E_RNA) where: Base-Base interactions energy: -549.844 where: short stacking energy: -232.637 Base-Backbone interact. energy: -1.000 local terms energy: -231.778962 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -65.721 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -764.825893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.825893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.085814 (E_RNA) where: Base-Base interactions energy: -530.884 where: short stacking energy: -220.242 Base-Backbone interact. energy: -0.969 local terms energy: -233.232017 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -60.298 Dist. restrs. and SS energy: 0.260 (S_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: 345 Temperature: 1.150000 Total energy: -748.455287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.455287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.461074 (E_RNA) where: Base-Base interactions energy: -518.010 where: short stacking energy: -233.874 Base-Backbone interact. energy: -2.041 local terms energy: -229.409937 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -63.657 Dist. restrs. and SS energy: 1.006 (S_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: 345 Temperature: 1.200000 Total energy: -719.197613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.197613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.494651 (E_RNA) where: Base-Base interactions energy: -497.959 where: short stacking energy: -210.605 Base-Backbone interact. energy: 1.978 local terms energy: -223.513420 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 0.297 (S_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: 345 Temperature: 1.250000 Total energy: -671.758115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.758115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.299653 (E_RNA) where: Base-Base interactions energy: -472.023 where: short stacking energy: -195.777 Base-Backbone interact. energy: -0.748 local terms energy: -199.529267 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. 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: -668.832415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.832415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.869816 (E_RNA) where: Base-Base interactions energy: -471.952 where: short stacking energy: -192.583 Base-Backbone interact. energy: 2.758 local terms energy: -200.675545 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -630.817253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.817253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.721290 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -173.741 Base-Backbone interact. energy: 1.363 local terms energy: -199.505563 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -56.942 Dist. restrs. and SS energy: 0.904 (S_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: 346 Temperature: 0.900000 Total energy: -863.713992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.713992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.182621 (E_RNA) where: Base-Base interactions energy: -599.329 where: short stacking energy: -237.746 Base-Backbone interact. energy: -1.485 local terms energy: -263.369288 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -832.310432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.310432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.596853 (E_RNA) where: Base-Base interactions energy: -590.749 where: short stacking energy: -250.757 Base-Backbone interact. energy: 2.447 local terms energy: -244.294944 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -67.770 Dist. restrs. and SS energy: 0.286 (S_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: 346 Temperature: 1.000000 Total energy: -820.639236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.639236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.184016 (E_RNA) where: Base-Base interactions energy: -570.619 where: short stacking energy: -232.959 Base-Backbone interact. energy: -0.148 local terms energy: -250.417293 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -66.884 Dist. restrs. and SS energy: 0.545 (S_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: 346 Temperature: 1.050000 Total energy: -815.028244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.028244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.277850 (E_RNA) where: Base-Base interactions energy: -570.768 where: short stacking energy: -249.809 Base-Backbone interact. energy: -0.091 local terms energy: -244.418795 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -71.119 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -763.913977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.913977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.379891 (E_RNA) where: Base-Base interactions energy: -542.551 where: short stacking energy: -227.083 Base-Backbone interact. energy: -1.034 local terms energy: -220.795095 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -60.005 Dist. restrs. and SS energy: 0.466 (S_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: 346 Temperature: 1.150000 Total energy: -749.343630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.343630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.532579 (E_RNA) where: Base-Base interactions energy: -532.926 where: short stacking energy: -208.439 Base-Backbone interact. energy: -0.718 local terms energy: -215.888152 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 0.189 (S_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: 346 Temperature: 1.200000 Total energy: -715.094877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.094877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.428213 (E_RNA) where: Base-Base interactions energy: -509.735 where: short stacking energy: -218.747 Base-Backbone interact. energy: 0.873 local terms energy: -206.566095 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: 0.333 (S_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: 346 Temperature: 1.250000 Total energy: -696.063755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.063755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.432634 (E_RNA) where: Base-Base interactions energy: -498.552 where: short stacking energy: -201.952 Base-Backbone interact. energy: -0.868 local terms energy: -197.012108 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. 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: -667.711840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.711840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.353758 (E_RNA) where: Base-Base interactions energy: -473.655 where: short stacking energy: -198.729 Base-Backbone interact. energy: 0.713 local terms energy: -197.411422 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -600.852642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.852642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.894084 (E_RNA) where: Base-Base interactions energy: -434.792 where: short stacking energy: -185.740 Base-Backbone interact. energy: 1.719 local terms energy: -168.820515 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 1.041 (S_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: 347 Temperature: 0.900000 Total energy: -881.541836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.541836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.317361 (E_RNA) where: Base-Base interactions energy: -619.467 where: short stacking energy: -236.697 Base-Backbone interact. energy: -1.155 local terms energy: -261.696063 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -837.002536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.002536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.315317 (E_RNA) where: Base-Base interactions energy: -585.804 where: short stacking energy: -263.075 Base-Backbone interact. energy: 0.190 local terms energy: -251.701186 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -71.155 Dist. restrs. and SS energy: 0.313 (S_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: 347 Temperature: 1.000000 Total energy: -799.268868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.268868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.924719 (E_RNA) where: Base-Base interactions energy: -571.831 where: short stacking energy: -221.780 Base-Backbone interact. energy: -1.056 local terms energy: -227.036892 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -56.783 Dist. restrs. and SS energy: 0.656 (S_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: 347 Temperature: 1.050000 Total energy: -808.790812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.790812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.045197 (E_RNA) where: Base-Base interactions energy: -555.779 where: short stacking energy: -246.785 Base-Backbone interact. energy: -1.019 local terms energy: -252.247463 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -65.634 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -783.479204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.479204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.873198 (E_RNA) where: Base-Base interactions energy: -557.319 where: short stacking energy: -228.953 Base-Backbone interact. energy: -1.901 local terms energy: -224.652942 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: 0.394 (S_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: 347 Temperature: 1.150000 Total energy: -749.608509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.608509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.780988 (E_RNA) where: Base-Base interactions energy: -518.341 where: short stacking energy: -210.526 Base-Backbone interact. energy: -0.630 local terms energy: -230.809491 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -719.537607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.537607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.286304 (E_RNA) where: Base-Base interactions energy: -497.938 where: short stacking energy: -196.354 Base-Backbone interact. energy: -1.199 local terms energy: -221.149657 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -54.072 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -692.067697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.067697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.172822 (E_RNA) where: Base-Base interactions energy: -498.814 where: short stacking energy: -199.275 Base-Backbone interact. energy: -0.312 local terms energy: -193.047555 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -668.230119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.230119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.917695 (E_RNA) where: Base-Base interactions energy: -451.275 where: short stacking energy: -184.191 Base-Backbone interact. energy: 2.183 local terms energy: -219.825995 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -587.342164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.342164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.556136 (E_RNA) where: Base-Base interactions energy: -406.428 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.641 local terms energy: -183.486523 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 3.214 (S_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: 348 Temperature: 0.900000 Total energy: -873.950323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.950323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.819671 (E_RNA) where: Base-Base interactions energy: -620.610 where: short stacking energy: -250.023 Base-Backbone interact. energy: -1.731 local terms energy: -252.478166 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -68.369 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -843.953496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.953496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.317373 (E_RNA) where: Base-Base interactions energy: -581.436 where: short stacking energy: -249.079 Base-Backbone interact. energy: -2.347 local terms energy: -260.534350 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -70.163 Dist. restrs. and SS energy: 0.364 (S_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: 348 Temperature: 1.000000 Total energy: -816.536366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.536366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.839610 (E_RNA) where: Base-Base interactions energy: -568.548 where: short stacking energy: -237.248 Base-Backbone interact. energy: 0.323 local terms energy: -248.614838 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: 0.303 (S_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: 348 Temperature: 1.050000 Total energy: -812.725005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.725005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.049270 (E_RNA) where: Base-Base interactions energy: -575.929 where: short stacking energy: -249.614 Base-Backbone interact. energy: -0.852 local terms energy: -236.268312 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -69.833 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -740.971451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.971451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.353926 (E_RNA) where: Base-Base interactions energy: -515.461 where: short stacking energy: -211.247 Base-Backbone interact. energy: -0.469 local terms energy: -225.424062 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -60.425 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. 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: -780.837221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.837221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.139521 (E_RNA) where: Base-Base interactions energy: -540.019 where: short stacking energy: -225.215 Base-Backbone interact. energy: -0.841 local terms energy: -240.279462 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -65.368 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -722.139205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.139205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.941307 (E_RNA) where: Base-Base interactions energy: -500.181 where: short stacking energy: -203.782 Base-Backbone interact. energy: -0.664 local terms energy: -222.095622 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -59.239 Dist. restrs. and SS energy: 0.802 (S_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: 348 Temperature: 1.250000 Total energy: -698.177983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.177983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.640030 (E_RNA) where: Base-Base interactions energy: -506.372 where: short stacking energy: -208.791 Base-Backbone interact. energy: 0.595 local terms energy: -192.862903 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -667.026618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.026618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.055261 (E_RNA) where: Base-Base interactions energy: -466.173 where: short stacking energy: -195.082 Base-Backbone interact. energy: -1.018 local terms energy: -200.863561 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -570.060935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.208971 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -164.129 Base-Backbone interact. energy: -1.087 local terms energy: -190.481775 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 14.148 (S_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: 349 Temperature: 0.900000 Total energy: -875.299099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.299099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.785196 (E_RNA) where: Base-Base interactions energy: -620.213 where: short stacking energy: -239.769 Base-Backbone interact. energy: -1.598 local terms energy: -253.974431 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -64.273 Dist. restrs. and SS energy: 0.486 (S_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: 349 Temperature: 0.950000 Total energy: -833.232647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.232647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.746352 (E_RNA) where: Base-Base interactions energy: -588.928 where: short stacking energy: -237.746 Base-Backbone interact. energy: -0.435 local terms energy: -244.383544 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -63.488 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -819.774759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.774759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.059624 (E_RNA) where: Base-Base interactions energy: -582.717 where: short stacking energy: -249.966 Base-Backbone interact. energy: -1.446 local terms energy: -235.896856 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -808.508305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.508305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.755943 (E_RNA) where: Base-Base interactions energy: -564.800 where: short stacking energy: -234.354 Base-Backbone interact. energy: 0.561 local terms energy: -244.516793 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -71.137 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -770.917692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.917692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.378573 (E_RNA) where: Base-Base interactions energy: -547.685 where: short stacking energy: -223.928 Base-Backbone interact. energy: 0.142 local terms energy: -223.835316 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. 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: -770.878537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.878537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.215417 (E_RNA) where: Base-Base interactions energy: -562.325 where: short stacking energy: -225.113 Base-Backbone interact. energy: -0.532 local terms energy: -208.358413 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -707.690591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.690591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.068299 (E_RNA) where: Base-Base interactions energy: -487.000 where: short stacking energy: -198.689 Base-Backbone interact. energy: -1.353 local terms energy: -219.715340 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.378 (S_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: 349 Temperature: 1.250000 Total energy: -695.886272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.886272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.209979 (E_RNA) where: Base-Base interactions energy: -483.591 where: short stacking energy: -192.811 Base-Backbone interact. energy: -0.829 local terms energy: -211.790255 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.324 (S_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: 349 Temperature: 1.300000 Total energy: -660.210560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.210560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.676480 (E_RNA) where: Base-Base interactions energy: -478.997 where: short stacking energy: -191.852 Base-Backbone interact. energy: -0.320 local terms energy: -181.359423 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -553.546676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.546676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.798793 (E_RNA) where: Base-Base interactions energy: -387.952 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.098 local terms energy: -168.748670 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 3.252 (S_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: 350 Temperature: 0.900000 Total energy: -881.468033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.468033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.169139 (E_RNA) where: Base-Base interactions energy: -631.513 where: short stacking energy: -253.029 Base-Backbone interact. energy: 0.334 local terms energy: -250.990391 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -69.077 Dist. restrs. and SS energy: 0.701 (S_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: 350 Temperature: 0.950000 Total energy: -813.337789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.337789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.340949 (E_RNA) where: Base-Base interactions energy: -567.908 where: short stacking energy: -227.199 Base-Backbone interact. energy: 0.702 local terms energy: -247.135202 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -60.543 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -822.275802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.275802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.886850 (E_RNA) where: Base-Base interactions energy: -567.254 where: short stacking energy: -249.387 Base-Backbone interact. energy: 2.601 local terms energy: -258.233443 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -67.147 Dist. restrs. and SS energy: 0.611 (S_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: 350 Temperature: 1.050000 Total energy: -789.728786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.728786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.509137 (E_RNA) where: Base-Base interactions energy: -565.726 where: short stacking energy: -234.433 Base-Backbone interact. energy: -1.684 local terms energy: -223.099259 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -776.654639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.654639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.922639 (E_RNA) where: Base-Base interactions energy: -545.739 where: short stacking energy: -218.701 Base-Backbone interact. energy: 0.489 local terms energy: -231.672524 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -61.422 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. 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: -761.617221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.617221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.102377 (E_RNA) where: Base-Base interactions energy: -520.225 where: short stacking energy: -222.194 Base-Backbone interact. energy: -1.663 local terms energy: -240.213846 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -65.433 Dist. restrs. and SS energy: 0.485 (S_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: 350 Temperature: 1.200000 Total energy: -704.057808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.057808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.245361 (E_RNA) where: Base-Base interactions energy: -499.047 where: short stacking energy: -209.659 Base-Backbone interact. energy: -0.703 local terms energy: -205.495293 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -673.712652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.712652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.395496 (E_RNA) where: Base-Base interactions energy: -477.693 where: short stacking energy: -201.918 Base-Backbone interact. energy: -2.185 local terms energy: -194.517030 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.683 (S_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: 350 Temperature: 1.300000 Total energy: -675.221161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.221161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.105440 (E_RNA) where: Base-Base interactions energy: -474.751 where: short stacking energy: -190.815 Base-Backbone interact. energy: -1.554 local terms energy: -200.800852 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -614.031786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.031786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.194163 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -167.743 Base-Backbone interact. energy: -1.103 local terms energy: -178.674884 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 1.162 (S_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: 351 Temperature: 0.900000 Total energy: -882.009609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.009609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.653571 (E_RNA) where: Base-Base interactions energy: -636.484 where: short stacking energy: -251.780 Base-Backbone interact. energy: 0.826 local terms energy: -246.995807 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -66.921 Dist. restrs. and SS energy: 0.644 (S_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: 351 Temperature: 0.950000 Total energy: -845.063356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.063356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.315485 (E_RNA) where: Base-Base interactions energy: -600.190 where: short stacking energy: -232.015 Base-Backbone interact. energy: -1.543 local terms energy: -243.581927 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -821.429596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.429596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.434283 (E_RNA) where: Base-Base interactions energy: -565.125 where: short stacking energy: -242.866 Base-Backbone interact. energy: -0.756 local terms energy: -256.552956 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -68.107 Dist. restrs. and SS energy: 1.005 (S_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: 351 Temperature: 1.050000 Total energy: -795.394584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.394584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.855671 (E_RNA) where: Base-Base interactions energy: -552.105 where: short stacking energy: -225.821 Base-Backbone interact. energy: -0.074 local terms energy: -243.677068 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -64.061 Dist. restrs. and SS energy: 0.461 (S_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: 351 Temperature: 1.100000 Total energy: -759.781823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.781823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.540676 (E_RNA) where: Base-Base interactions energy: -538.909 where: short stacking energy: -216.657 Base-Backbone interact. energy: -2.090 local terms energy: -219.542562 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -58.137 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -758.672122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.672122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.245969 (E_RNA) where: Base-Base interactions energy: -531.976 where: short stacking energy: -234.394 Base-Backbone interact. energy: -1.837 local terms energy: -225.432082 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 0.574 (S_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: 351 Temperature: 1.200000 Total energy: -721.686301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.686301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.476703 (E_RNA) where: Base-Base interactions energy: -506.116 where: short stacking energy: -209.982 Base-Backbone interact. energy: -1.234 local terms energy: -218.127182 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -60.035 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -690.077239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.077239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.630657 (E_RNA) where: Base-Base interactions energy: -492.922 where: short stacking energy: -192.726 Base-Backbone interact. energy: -1.436 local terms energy: -196.272197 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. 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: -667.487157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.487157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.915013 (E_RNA) where: Base-Base interactions energy: -450.720 where: short stacking energy: -180.764 Base-Backbone interact. energy: 2.864 local terms energy: -221.058757 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -658.432723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.432723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.214121 (E_RNA) where: Base-Base interactions energy: -454.591 where: short stacking energy: -195.147 Base-Backbone interact. energy: -0.471 local terms energy: -204.151871 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 0.781 (S_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: 352 Temperature: 0.900000 Total energy: -868.059426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.059426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.542325 (E_RNA) where: Base-Base interactions energy: -619.234 where: short stacking energy: -242.392 Base-Backbone interact. energy: -1.773 local terms energy: -247.535142 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: 0.483 (S_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: 352 Temperature: 0.950000 Total energy: -848.561763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.561763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.288131 (E_RNA) where: Base-Base interactions energy: -597.078 where: short stacking energy: -233.783 Base-Backbone interact. energy: -2.011 local terms energy: -250.198914 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -827.279366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.279366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.775122 (E_RNA) where: Base-Base interactions energy: -582.787 where: short stacking energy: -257.008 Base-Backbone interact. energy: -1.856 local terms energy: -243.131957 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: 0.496 (S_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: 352 Temperature: 1.050000 Total energy: -831.085102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.085102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.649792 (E_RNA) where: Base-Base interactions energy: -571.259 where: short stacking energy: -243.797 Base-Backbone interact. energy: -2.731 local terms energy: -257.659984 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -67.530 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -769.768408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.768408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.162956 (E_RNA) where: Base-Base interactions energy: -545.883 where: short stacking energy: -226.923 Base-Backbone interact. energy: 0.539 local terms energy: -225.819017 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -57.978 Dist. restrs. and SS energy: 1.395 (S_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: 352 Temperature: 1.150000 Total energy: -718.224650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.224650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.524935 (E_RNA) where: Base-Base interactions energy: -506.961 where: short stacking energy: -212.620 Base-Backbone interact. energy: 0.731 local terms energy: -212.295116 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -59.584 Dist. restrs. and SS energy: 0.300 (S_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: 352 Temperature: 1.200000 Total energy: -731.971126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.971126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.286668 (E_RNA) where: Base-Base interactions energy: -520.585 where: short stacking energy: -227.658 Base-Backbone interact. energy: 3.788 local terms energy: -215.489785 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -58.547 Dist. restrs. and SS energy: 0.316 (S_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: 352 Temperature: 1.250000 Total energy: -709.384187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.384187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.415855 (E_RNA) where: Base-Base interactions energy: -502.554 where: short stacking energy: -198.405 Base-Backbone interact. energy: 0.178 local terms energy: -208.039937 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -53.646 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -667.952713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.952713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.423694 (E_RNA) where: Base-Base interactions energy: -456.664 where: short stacking energy: -194.131 Base-Backbone interact. energy: -0.802 local terms energy: -210.958137 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -59.024 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -658.614149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.614149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.592285 (E_RNA) where: Base-Base interactions energy: -456.060 where: short stacking energy: -192.708 Base-Backbone interact. energy: -0.403 local terms energy: -203.129592 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.978 (S_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: 353 Temperature: 0.900000 Total energy: -867.203105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.203105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.814835 (E_RNA) where: Base-Base interactions energy: -611.102 where: short stacking energy: -244.210 Base-Backbone interact. energy: -2.052 local terms energy: -254.661273 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -62.842 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -855.580201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.580201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.200261 (E_RNA) where: Base-Base interactions energy: -592.793 where: short stacking energy: -253.156 Base-Backbone interact. energy: -1.401 local terms energy: -262.006932 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: 0.620 (S_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: 353 Temperature: 1.000000 Total energy: -821.033692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.033692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.658758 (E_RNA) where: Base-Base interactions energy: -572.295 where: short stacking energy: -248.046 Base-Backbone interact. energy: -3.303 local terms energy: -246.061354 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -70.446 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -803.731677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.731677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.988991 (E_RNA) where: Base-Base interactions energy: -556.621 where: short stacking energy: -225.608 Base-Backbone interact. energy: -0.109 local terms energy: -247.258792 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -69.001 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -748.390852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.390852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.920620 (E_RNA) where: Base-Base interactions energy: -533.762 where: short stacking energy: -226.432 Base-Backbone interact. energy: -0.147 local terms energy: -215.011602 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 0.530 (S_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: 353 Temperature: 1.150000 Total energy: -740.097340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.097340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.434216 (E_RNA) where: Base-Base interactions energy: -516.074 where: short stacking energy: -218.019 Base-Backbone interact. energy: -1.307 local terms energy: -223.052694 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -62.746 Dist. restrs. and SS energy: 0.337 (S_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: 353 Temperature: 1.200000 Total energy: -706.605615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.605615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.208646 (E_RNA) where: Base-Base interactions energy: -488.800 where: short stacking energy: -202.933 Base-Backbone interact. energy: -1.570 local terms energy: -216.838148 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: 0.603 (S_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: 353 Temperature: 1.250000 Total energy: -694.326046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.326046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.063165 (E_RNA) where: Base-Base interactions energy: -484.751 where: short stacking energy: -203.610 Base-Backbone interact. energy: -0.684 local terms energy: -209.628280 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -56.304 Dist. restrs. and SS energy: 0.737 (S_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: 353 Temperature: 1.300000 Total energy: -680.156085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.156085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.433449 (E_RNA) where: Base-Base interactions energy: -480.798 where: short stacking energy: -200.672 Base-Backbone interact. energy: -0.068 local terms energy: -199.567415 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -645.865648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.865648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.070661 (E_RNA) where: Base-Base interactions energy: -459.587 where: short stacking energy: -174.025 Base-Backbone interact. energy: 0.186 local terms energy: -186.669255 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.205 (S_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: 354 Temperature: 0.900000 Total energy: -866.658477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.658477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.916511 (E_RNA) where: Base-Base interactions energy: -618.316 where: short stacking energy: -243.973 Base-Backbone interact. energy: -0.568 local terms energy: -248.032415 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -64.552 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -836.244406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.244406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.779798 (E_RNA) where: Base-Base interactions energy: -583.313 where: short stacking energy: -247.301 Base-Backbone interact. energy: -1.582 local terms energy: -251.884712 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -72.718 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. 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: -821.070867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.070867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.324785 (E_RNA) where: Base-Base interactions energy: -564.055 where: short stacking energy: -238.339 Base-Backbone interact. energy: -1.117 local terms energy: -257.152657 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -69.685 Dist. restrs. and SS energy: 1.254 (S_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: 354 Temperature: 1.050000 Total energy: -808.874690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.874690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.069200 (E_RNA) where: Base-Base interactions energy: -583.684 where: short stacking energy: -251.318 Base-Backbone interact. energy: -1.836 local terms energy: -223.549113 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -64.720 Dist. restrs. and SS energy: 0.195 (S_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: 354 Temperature: 1.100000 Total energy: -747.825148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.825148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.188691 (E_RNA) where: Base-Base interactions energy: -516.537 where: short stacking energy: -221.856 Base-Backbone interact. energy: -2.727 local terms energy: -228.924114 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -736.044025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.044025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.303850 (E_RNA) where: Base-Base interactions energy: -523.347 where: short stacking energy: -221.820 Base-Backbone interact. energy: -1.757 local terms energy: -212.199786 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -719.909090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.909090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.397282 (E_RNA) where: Base-Base interactions energy: -502.419 where: short stacking energy: -210.950 Base-Backbone interact. energy: 3.729 local terms energy: -221.707209 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: 0.488 (S_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: -700.077435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.077435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.570889 (E_RNA) where: Base-Base interactions energy: -488.583 where: short stacking energy: -198.750 Base-Backbone interact. energy: -0.617 local terms energy: -211.370419 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.493 (S_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: 354 Temperature: 1.300000 Total energy: -655.877629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.877629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.892970 (E_RNA) where: Base-Base interactions energy: -448.122 where: short stacking energy: -179.738 Base-Backbone interact. energy: -0.761 local terms energy: -208.009776 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -650.806062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.806062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.857591 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -179.407 Base-Backbone interact. energy: 0.057 local terms energy: -210.641998 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 2.052 (S_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: 355 Temperature: 0.900000 Total energy: -863.770418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.770418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.882628 (E_RNA) where: Base-Base interactions energy: -617.537 where: short stacking energy: -247.384 Base-Backbone interact. energy: -1.251 local terms energy: -246.094609 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -65.888 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -835.153076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.153076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.485888 (E_RNA) where: Base-Base interactions energy: -585.131 where: short stacking energy: -253.175 Base-Backbone interact. energy: -0.729 local terms energy: -249.625787 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -70.219 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. 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: -820.812366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.812366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.392380 (E_RNA) where: Base-Base interactions energy: -562.714 where: short stacking energy: -242.244 Base-Backbone interact. energy: -0.602 local terms energy: -258.076143 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -74.417 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -797.918038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.918038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.491716 (E_RNA) where: Base-Base interactions energy: -573.057 where: short stacking energy: -231.950 Base-Backbone interact. energy: -1.244 local terms energy: -224.190433 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -70.976 Dist. restrs. and SS energy: 0.574 (S_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: 355 Temperature: 1.100000 Total energy: -745.045477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.045477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.910403 (E_RNA) where: Base-Base interactions energy: -505.076 where: short stacking energy: -224.606 Base-Backbone interact. energy: 0.006 local terms energy: -240.840641 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -749.544124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.544124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.715275 (E_RNA) where: Base-Base interactions energy: -532.725 where: short stacking energy: -217.755 Base-Backbone interact. energy: -1.158 local terms energy: -215.832654 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -57.910 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -730.638548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.638548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.073927 (E_RNA) where: Base-Base interactions energy: -502.257 where: short stacking energy: -193.651 Base-Backbone interact. energy: -1.136 local terms energy: -227.681389 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -55.883 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -671.966793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.966793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.680765 (E_RNA) where: Base-Base interactions energy: -464.953 where: short stacking energy: -186.079 Base-Backbone interact. energy: -1.044 local terms energy: -206.683333 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -715.883184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.883184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.679181 (E_RNA) where: Base-Base interactions energy: -489.321 where: short stacking energy: -187.122 Base-Backbone interact. energy: -1.699 local terms energy: -225.660103 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -597.347271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.347271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715768 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -163.339 Base-Backbone interact. energy: 1.885 local terms energy: -185.406311 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 4.368 (S_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: 356 Temperature: 0.900000 Total energy: -877.292508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.292508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.702710 (E_RNA) where: Base-Base interactions energy: -627.943 where: short stacking energy: -258.565 Base-Backbone interact. energy: -1.333 local terms energy: -248.426885 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -63.626 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -835.910561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.910561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.433389 (E_RNA) where: Base-Base interactions energy: -581.796 where: short stacking energy: -254.067 Base-Backbone interact. energy: -0.433 local terms energy: -254.203781 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -67.543 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -840.427107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.427107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.693231 (E_RNA) where: Base-Base interactions energy: -579.301 where: short stacking energy: -254.081 Base-Backbone interact. energy: 0.157 local terms energy: -261.548658 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -69.790 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -790.269203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.269203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.611097 (E_RNA) where: Base-Base interactions energy: -564.885 where: short stacking energy: -241.064 Base-Backbone interact. energy: -0.717 local terms energy: -225.009701 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -57.064 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -750.094130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.094130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.532866 (E_RNA) where: Base-Base interactions energy: -520.832 where: short stacking energy: -218.689 Base-Backbone interact. energy: -1.627 local terms energy: -228.073220 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.439 (S_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: 356 Temperature: 1.150000 Total energy: -742.476845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.476845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.903068 (E_RNA) where: Base-Base interactions energy: -515.343 where: short stacking energy: -209.306 Base-Backbone interact. energy: -0.617 local terms energy: -226.943120 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -720.406906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.406906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.152134 (E_RNA) where: Base-Base interactions energy: -494.747 where: short stacking energy: -200.973 Base-Backbone interact. energy: 0.240 local terms energy: -226.644861 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: 0.745 (S_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: 356 Temperature: 1.250000 Total energy: -661.833411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.833411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.204495 (E_RNA) where: Base-Base interactions energy: -453.383 where: short stacking energy: -183.874 Base-Backbone interact. energy: 1.473 local terms energy: -210.293897 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -662.841063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.841063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.143104 (E_RNA) where: Base-Base interactions energy: -461.576 where: short stacking energy: -175.478 Base-Backbone interact. energy: -0.274 local terms energy: -202.293050 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. 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: -615.451529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.451529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.297375 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -174.627 Base-Backbone interact. energy: -1.424 local terms energy: -183.895268 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.846 (S_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: 357 Temperature: 0.900000 Total energy: -871.262091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.262091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.363255 (E_RNA) where: Base-Base interactions energy: -618.167 where: short stacking energy: -248.339 Base-Backbone interact. energy: -1.500 local terms energy: -251.697054 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -67.687 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -857.556937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.556937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.845515 (E_RNA) where: Base-Base interactions energy: -595.552 where: short stacking energy: -257.745 Base-Backbone interact. energy: -0.643 local terms energy: -261.651337 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -74.989 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -813.133190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.133190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.614596 (E_RNA) where: Base-Base interactions energy: -565.041 where: short stacking energy: -227.634 Base-Backbone interact. energy: 1.011 local terms energy: -249.584353 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: 0.481 (S_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: 357 Temperature: 1.050000 Total energy: -798.239401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.239401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.876042 (E_RNA) where: Base-Base interactions energy: -540.143 where: short stacking energy: -224.954 Base-Backbone interact. energy: -0.805 local terms energy: -257.928060 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -758.714701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.714701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.219278 (E_RNA) where: Base-Base interactions energy: -536.666 where: short stacking energy: -217.805 Base-Backbone interact. energy: -0.828 local terms energy: -221.725194 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -771.453535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.453535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.422238 (E_RNA) where: Base-Base interactions energy: -542.443 where: short stacking energy: -225.005 Base-Backbone interact. energy: 2.089 local terms energy: -232.068246 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: 0.969 (S_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: 357 Temperature: 1.200000 Total energy: -728.599261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.599261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.025674 (E_RNA) where: Base-Base interactions energy: -498.630 where: short stacking energy: -203.675 Base-Backbone interact. energy: -1.208 local terms energy: -230.187258 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -662.476230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.476230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.166128 (E_RNA) where: Base-Base interactions energy: -478.336 where: short stacking energy: -177.097 Base-Backbone interact. energy: -1.643 local terms energy: -183.187196 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 0.690 (S_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: 357 Temperature: 1.300000 Total energy: -629.771408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.771408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.059388 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -167.663 Base-Backbone interact. energy: -2.329 local terms energy: -195.889199 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. 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: -644.829461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.829461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.013256 (E_RNA) where: Base-Base interactions energy: -474.911 where: short stacking energy: -180.082 Base-Backbone interact. energy: -0.872 local terms energy: -169.230146 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.184 (S_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: 358 Temperature: 0.900000 Total energy: -888.604056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.604056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.817750 (E_RNA) where: Base-Base interactions energy: -631.181 where: short stacking energy: -247.114 Base-Backbone interact. energy: -0.041 local terms energy: -257.595314 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -837.601594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.601594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.942746 (E_RNA) where: Base-Base interactions energy: -582.877 where: short stacking energy: -257.165 Base-Backbone interact. energy: -0.412 local terms energy: -254.652932 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -69.502 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -817.420845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.420845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.977956 (E_RNA) where: Base-Base interactions energy: -566.455 where: short stacking energy: -233.417 Base-Backbone interact. energy: -1.302 local terms energy: -250.220574 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -65.761 Dist. restrs. and SS energy: 0.557 (S_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: 358 Temperature: 1.050000 Total energy: -807.418620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.418620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.783473 (E_RNA) where: Base-Base interactions energy: -551.853 where: short stacking energy: -235.513 Base-Backbone interact. energy: -1.433 local terms energy: -254.497614 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -76.090 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -781.159881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.159881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.719460 (E_RNA) where: Base-Base interactions energy: -542.689 where: short stacking energy: -221.814 Base-Backbone interact. energy: -0.395 local terms energy: -238.635281 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -721.044699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.044699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.103757 (E_RNA) where: Base-Base interactions energy: -504.252 where: short stacking energy: -198.719 Base-Backbone interact. energy: 1.200 local terms energy: -219.051269 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 1.059 (S_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: 358 Temperature: 1.200000 Total energy: -736.048970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.048970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.327816 (E_RNA) where: Base-Base interactions energy: -507.126 where: short stacking energy: -210.711 Base-Backbone interact. energy: 2.323 local terms energy: -231.525567 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -644.403937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.403937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.344239 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -186.681 Base-Backbone interact. energy: -0.650 local terms energy: -205.797156 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -673.207084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.207084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.615949 (E_RNA) where: Base-Base interactions energy: -467.878 where: short stacking energy: -180.992 Base-Backbone interact. energy: -0.492 local terms energy: -205.246099 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.409 (S_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: 358 Temperature: 1.350000 Total energy: -637.375883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.375883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.640337 (E_RNA) where: Base-Base interactions energy: -439.179 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.541 local terms energy: -197.919569 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.264 (S_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: 359 Temperature: 0.900000 Total energy: -862.745254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.745254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.221012 (E_RNA) where: Base-Base interactions energy: -618.440 where: short stacking energy: -234.967 Base-Backbone interact. energy: 2.173 local terms energy: -246.954607 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -828.921373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.921373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.159694 (E_RNA) where: Base-Base interactions energy: -573.680 where: short stacking energy: -248.134 Base-Backbone interact. energy: -0.886 local terms energy: -254.593963 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -65.315 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -819.895774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.895774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.361695 (E_RNA) where: Base-Base interactions energy: -570.290 where: short stacking energy: -255.521 Base-Backbone interact. energy: -1.378 local terms energy: -248.694280 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -74.535 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -830.644039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.644039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.953820 (E_RNA) where: Base-Base interactions energy: -583.612 where: short stacking energy: -258.269 Base-Backbone interact. energy: -2.076 local terms energy: -245.266194 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -73.250 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -783.373516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.373516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.798288 (E_RNA) where: Base-Base interactions energy: -547.189 where: short stacking energy: -220.487 Base-Backbone interact. energy: -1.032 local terms energy: -235.577064 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. 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: -699.921722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.921722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.890809 (E_RNA) where: Base-Base interactions energy: -500.071 where: short stacking energy: -195.433 Base-Backbone interact. energy: -1.081 local terms energy: -199.738344 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.969 (S_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: 359 Temperature: 1.200000 Total energy: -707.780459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.780459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.988298 (E_RNA) where: Base-Base interactions energy: -511.589 where: short stacking energy: -211.252 Base-Backbone interact. energy: -0.600 local terms energy: -195.799479 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -696.926481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.926481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.126986 (E_RNA) where: Base-Base interactions energy: -493.217 where: short stacking energy: -204.376 Base-Backbone interact. energy: -0.746 local terms energy: -203.163921 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -667.587678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.587678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.938400 (E_RNA) where: Base-Base interactions energy: -459.071 where: short stacking energy: -186.832 Base-Backbone interact. energy: -0.302 local terms energy: -208.566198 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.351 (S_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: 359 Temperature: 1.350000 Total energy: -653.769056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.769056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.152684 (E_RNA) where: Base-Base interactions energy: -467.408 where: short stacking energy: -183.673 Base-Backbone interact. energy: -0.387 local terms energy: -186.358243 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.384 (S_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: 360 Temperature: 0.900000 Total energy: -849.223336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.223336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.581056 (E_RNA) where: Base-Base interactions energy: -608.278 where: short stacking energy: -238.449 Base-Backbone interact. energy: 0.587 local terms energy: -241.889621 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -814.658120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.658120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.821887 (E_RNA) where: Base-Base interactions energy: -556.260 where: short stacking energy: -232.355 Base-Backbone interact. energy: -0.877 local terms energy: -257.685202 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -69.129 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. 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: -807.429606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.429606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.487217 (E_RNA) where: Base-Base interactions energy: -552.606 where: short stacking energy: -243.496 Base-Backbone interact. energy: -1.052 local terms energy: -254.829210 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -772.997872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.997872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.587663 (E_RNA) where: Base-Base interactions energy: -531.147 where: short stacking energy: -217.511 Base-Backbone interact. energy: -0.520 local terms energy: -241.920388 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -780.823250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.823250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.103395 (E_RNA) where: Base-Base interactions energy: -559.386 where: short stacking energy: -214.173 Base-Backbone interact. energy: -0.307 local terms energy: -221.409699 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -58.000 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -696.864751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.864751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.536527 (E_RNA) where: Base-Base interactions energy: -493.689 where: short stacking energy: -205.322 Base-Backbone interact. energy: 1.387 local terms energy: -205.234314 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -723.159978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.159978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.593996 (E_RNA) where: Base-Base interactions energy: -495.241 where: short stacking energy: -219.167 Base-Backbone interact. energy: -0.991 local terms energy: -228.362116 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -59.600 Dist. restrs. and SS energy: 1.434 (S_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: 360 Temperature: 1.250000 Total energy: -700.746773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.746773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.604797 (E_RNA) where: Base-Base interactions energy: -495.343 where: short stacking energy: -221.814 Base-Backbone interact. energy: -1.424 local terms energy: -204.838163 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 0.858 (S_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: 360 Temperature: 1.300000 Total energy: -641.959306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.959306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.581582 (E_RNA) where: Base-Base interactions energy: -454.486 where: short stacking energy: -182.287 Base-Backbone interact. energy: 0.019 local terms energy: -188.114205 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -642.696936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.696936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.308300 (E_RNA) where: Base-Base interactions energy: -446.410 where: short stacking energy: -174.503 Base-Backbone interact. energy: -0.601 local terms energy: -197.297492 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 1.611 (S_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: 361 Temperature: 0.900000 Total energy: -883.006341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.006341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.548352 (E_RNA) where: Base-Base interactions energy: -628.445 where: short stacking energy: -255.603 Base-Backbone interact. energy: -1.673 local terms energy: -253.430303 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -66.865 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. 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: -830.510145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.510145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.964412 (E_RNA) where: Base-Base interactions energy: -580.208 where: short stacking energy: -253.125 Base-Backbone interact. energy: -0.619 local terms energy: -250.137842 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -800.223283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.223283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.131456 (E_RNA) where: Base-Base interactions energy: -541.960 where: short stacking energy: -228.847 Base-Backbone interact. energy: -0.899 local terms energy: -258.272803 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -57.071 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -61.774 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -785.273388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.273388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.814159 (E_RNA) where: Base-Base interactions energy: -554.627 where: short stacking energy: -235.500 Base-Backbone interact. energy: -0.553 local terms energy: -230.633923 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -802.032620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.032620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.137496 (E_RNA) where: Base-Base interactions energy: -554.990 where: short stacking energy: -230.650 Base-Backbone interact. energy: -1.039 local terms energy: -247.108792 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -739.110615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.110615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.227836 (E_RNA) where: Base-Base interactions energy: -512.448 where: short stacking energy: -198.095 Base-Backbone interact. energy: -0.652 local terms energy: -226.128019 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -55.204 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -731.858883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.858883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.445993 (E_RNA) where: Base-Base interactions energy: -505.493 where: short stacking energy: -216.686 Base-Backbone interact. energy: -0.245 local terms energy: -226.707761 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -57.622 Dist. restrs. and SS energy: 0.587 (S_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: 361 Temperature: 1.250000 Total energy: -693.035350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.035350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.609149 (E_RNA) where: Base-Base interactions energy: -479.466 where: short stacking energy: -202.960 Base-Backbone interact. energy: 1.193 local terms energy: -215.335539 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -54.399 Dist. restrs. and SS energy: 0.574 (S_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: 361 Temperature: 1.300000 Total energy: -671.209764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.209764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.083160 (E_RNA) where: Base-Base interactions energy: -467.738 where: short stacking energy: -205.188 Base-Backbone interact. energy: 0.079 local terms energy: -204.424026 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -644.267265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.267265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.354912 (E_RNA) where: Base-Base interactions energy: -461.670 where: short stacking energy: -187.228 Base-Backbone interact. energy: -0.638 local terms energy: -183.046708 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 1.088 (S_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: 362 Temperature: 0.900000 Total energy: -884.203265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.203265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.535581 (E_RNA) where: Base-Base interactions energy: -624.342 where: short stacking energy: -237.810 Base-Backbone interact. energy: -1.283 local terms energy: -258.910260 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. 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: -825.260577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.260577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.943459 (E_RNA) where: Base-Base interactions energy: -579.661 where: short stacking energy: -237.882 Base-Backbone interact. energy: -0.979 local terms energy: -245.303844 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -802.738975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.738975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.277717 (E_RNA) where: Base-Base interactions energy: -551.951 where: short stacking energy: -238.094 Base-Backbone interact. energy: -0.486 local terms energy: -250.840681 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -46.327 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -776.124529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.124529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.395197 (E_RNA) where: Base-Base interactions energy: -553.000 where: short stacking energy: -235.419 Base-Backbone interact. energy: -0.354 local terms energy: -223.040404 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -811.681485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.681485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.864633 (E_RNA) where: Base-Base interactions energy: -568.747 where: short stacking energy: -236.790 Base-Backbone interact. energy: -1.051 local terms energy: -243.066707 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -65.846 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. 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: -756.740732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.740732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.182227 (E_RNA) where: Base-Base interactions energy: -515.114 where: short stacking energy: -209.206 Base-Backbone interact. energy: -0.482 local terms energy: -241.586089 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -68.992 Dist. restrs. and SS energy: 0.441 (S_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: 362 Temperature: 1.200000 Total energy: -746.016576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.016576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.775109 (E_RNA) where: Base-Base interactions energy: -520.924 where: short stacking energy: -209.625 Base-Backbone interact. energy: -0.921 local terms energy: -224.929956 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -720.105899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.105899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.481633 (E_RNA) where: Base-Base interactions energy: -500.322 where: short stacking energy: -214.909 Base-Backbone interact. energy: 3.034 local terms energy: -224.193924 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: 1.376 (S_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: 362 Temperature: 1.300000 Total energy: -668.107369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.107369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.079963 (E_RNA) where: Base-Base interactions energy: -468.433 where: short stacking energy: -193.390 Base-Backbone interact. energy: -1.267 local terms energy: -199.379486 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.973 (S_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: 362 Temperature: 1.350000 Total energy: -663.567742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.567742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.224415 (E_RNA) where: Base-Base interactions energy: -462.609 where: short stacking energy: -177.330 Base-Backbone interact. energy: 0.083 local terms energy: -201.697889 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.657 (S_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: 363 Temperature: 0.900000 Total energy: -887.689390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.689390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.079265 (E_RNA) where: Base-Base interactions energy: -647.102 where: short stacking energy: -251.731 Base-Backbone interact. energy: -1.065 local terms energy: -239.911503 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -69.555 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -817.062629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.062629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.283536 (E_RNA) where: Base-Base interactions energy: -567.966 where: short stacking energy: -258.464 Base-Backbone interact. energy: -0.779 local terms energy: -248.538524 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -809.605237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.605237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.339639 (E_RNA) where: Base-Base interactions energy: -563.106 where: short stacking energy: -235.480 Base-Backbone interact. energy: -0.858 local terms energy: -246.375687 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -66.159 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. 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: -789.084804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.084804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.579836 (E_RNA) where: Base-Base interactions energy: -566.816 where: short stacking energy: -232.699 Base-Backbone interact. energy: 2.716 local terms energy: -225.480538 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -58.051 Dist. restrs. and SS energy: 0.495 (S_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: -757.785217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.785217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.967358 (E_RNA) where: Base-Base interactions energy: -521.615 where: short stacking energy: -212.787 Base-Backbone interact. energy: -1.736 local terms energy: -234.615878 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -60.933 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. 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: -737.115929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.115929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.449085 (E_RNA) where: Base-Base interactions energy: -533.740 where: short stacking energy: -221.818 Base-Backbone interact. energy: -0.145 local terms energy: -203.563896 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 0.333 (S_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: 363 Temperature: 1.200000 Total energy: -760.958520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.958520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.472553 (E_RNA) where: Base-Base interactions energy: -540.457 where: short stacking energy: -209.741 Base-Backbone interact. energy: -2.821 local terms energy: -218.193910 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -55.147 Dist. restrs. and SS energy: 0.514 (S_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: 363 Temperature: 1.250000 Total energy: -669.704166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.704166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.505089 (E_RNA) where: Base-Base interactions energy: -463.352 where: short stacking energy: -180.348 Base-Backbone interact. energy: -0.755 local terms energy: -206.397727 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. 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: -682.166581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.166581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.574448 (E_RNA) where: Base-Base interactions energy: -468.799 where: short stacking energy: -192.457 Base-Backbone interact. energy: -0.032 local terms energy: -213.743587 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 0.408 (S_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: 363 Temperature: 1.350000 Total energy: -621.611844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.611844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.590886 (E_RNA) where: Base-Base interactions energy: -429.146 where: short stacking energy: -169.902 Base-Backbone interact. energy: 0.504 local terms energy: -193.948357 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.979 (S_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: 364 Temperature: 0.900000 Total energy: -859.232213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.232213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.576442 (E_RNA) where: Base-Base interactions energy: -616.022 where: short stacking energy: -244.159 Base-Backbone interact. energy: -2.330 local terms energy: -241.224341 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -65.127 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -842.429902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.429902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.728351 (E_RNA) where: Base-Base interactions energy: -578.241 where: short stacking energy: -263.996 Base-Backbone interact. energy: -2.083 local terms energy: -262.404328 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -789.237850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.237850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.695460 (E_RNA) where: Base-Base interactions energy: -538.541 where: short stacking energy: -232.569 Base-Backbone interact. energy: -0.736 local terms energy: -250.418510 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -58.677 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -795.370536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.370536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.763106 (E_RNA) where: Base-Base interactions energy: -559.740 where: short stacking energy: -248.933 Base-Backbone interact. energy: 0.324 local terms energy: -236.347157 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -69.343 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -804.663078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.663078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.187755 (E_RNA) where: Base-Base interactions energy: -558.131 where: short stacking energy: -245.025 Base-Backbone interact. energy: -1.194 local terms energy: -245.863203 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -763.188317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.188317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.789281 (E_RNA) where: Base-Base interactions energy: -546.073 where: short stacking energy: -231.172 Base-Backbone interact. energy: -0.715 local terms energy: -217.001467 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: 0.601 (S_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: 364 Temperature: 1.200000 Total energy: -742.513708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.513708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.785212 (E_RNA) where: Base-Base interactions energy: -521.799 where: short stacking energy: -204.668 Base-Backbone interact. energy: -0.653 local terms energy: -220.333571 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.272 (S_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: 364 Temperature: 1.250000 Total energy: -648.244309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.244309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.756961 (E_RNA) where: Base-Base interactions energy: -455.407 where: short stacking energy: -176.261 Base-Backbone interact. energy: -0.175 local terms energy: -193.175052 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -667.909717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.909717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.514612 (E_RNA) where: Base-Base interactions energy: -467.203 where: short stacking energy: -196.317 Base-Backbone interact. energy: -1.029 local terms energy: -200.282431 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: 0.605 (S_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: 364 Temperature: 1.350000 Total energy: -637.237315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.237315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.713328 (E_RNA) where: Base-Base interactions energy: -444.757 where: short stacking energy: -182.980 Base-Backbone interact. energy: -0.738 local terms energy: -192.218840 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.476 (S_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: 365 Temperature: 0.900000 Total energy: -856.609396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.609396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.315443 (E_RNA) where: Base-Base interactions energy: -603.835 where: short stacking energy: -243.934 Base-Backbone interact. energy: -1.680 local terms energy: -251.800922 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -64.283 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -808.563983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.563983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.171564 (E_RNA) where: Base-Base interactions energy: -558.225 where: short stacking energy: -236.754 Base-Backbone interact. energy: -0.462 local terms energy: -250.484685 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -59.189 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -803.110249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.110249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.443873 (E_RNA) where: Base-Base interactions energy: -551.474 where: short stacking energy: -248.600 Base-Backbone interact. energy: -1.153 local terms energy: -250.816095 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -63.174 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -796.298744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.298744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.317266 (E_RNA) where: Base-Base interactions energy: -556.098 where: short stacking energy: -224.276 Base-Backbone interact. energy: -1.899 local terms energy: -239.320411 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -67.353 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -790.821724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.821724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.383183 (E_RNA) where: Base-Base interactions energy: -553.409 where: short stacking energy: -218.447 Base-Backbone interact. energy: -0.788 local terms energy: -237.186091 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -750.770533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.770533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.492919 (E_RNA) where: Base-Base interactions energy: -524.940 where: short stacking energy: -214.539 Base-Backbone interact. energy: 3.343 local terms energy: -229.896340 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: 0.722 (S_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: 365 Temperature: 1.200000 Total energy: -742.262748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.262748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.957608 (E_RNA) where: Base-Base interactions energy: -515.673 where: short stacking energy: -202.181 Base-Backbone interact. energy: -0.399 local terms energy: -226.885156 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -56.850 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -695.323382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.323382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.662297 (E_RNA) where: Base-Base interactions energy: -478.672 where: short stacking energy: -210.925 Base-Backbone interact. energy: -0.374 local terms energy: -216.615747 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.339 (S_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: 365 Temperature: 1.300000 Total energy: -657.647596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.647596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.574499 (E_RNA) where: Base-Base interactions energy: -453.219 where: short stacking energy: -184.301 Base-Backbone interact. energy: -0.537 local terms energy: -204.818560 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.927 (S_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: 365 Temperature: 1.350000 Total energy: -612.835165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.835165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.365800 (E_RNA) where: Base-Base interactions energy: -440.025 where: short stacking energy: -180.227 Base-Backbone interact. energy: -0.875 local terms energy: -172.465631 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.531 (S_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: 366 Temperature: 0.900000 Total energy: -850.344495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.344495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.808359 (E_RNA) where: Base-Base interactions energy: -602.545 where: short stacking energy: -249.167 Base-Backbone interact. energy: -1.497 local terms energy: -247.767143 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -68.506 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -829.221267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.221267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.976433 (E_RNA) where: Base-Base interactions energy: -588.417 where: short stacking energy: -239.848 Base-Backbone interact. energy: 0.663 local terms energy: -242.222208 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -822.618750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.618750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.276743 (E_RNA) where: Base-Base interactions energy: -565.102 where: short stacking energy: -256.308 Base-Backbone interact. energy: 0.743 local terms energy: -258.917276 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -73.818 Dist. restrs. and SS energy: 0.658 (S_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: 366 Temperature: 1.050000 Total energy: -812.990707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.990707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.333059 (E_RNA) where: Base-Base interactions energy: -559.616 where: short stacking energy: -249.640 Base-Backbone interact. energy: -0.417 local terms energy: -253.299914 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -71.361 Dist. restrs. and SS energy: 0.342 (S_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: 366 Temperature: 1.100000 Total energy: -764.730827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.730827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.680461 (E_RNA) where: Base-Base interactions energy: -518.151 where: short stacking energy: -223.412 Base-Backbone interact. energy: -2.001 local terms energy: -246.528237 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -69.576 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -777.116555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.116555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.523672 (E_RNA) where: Base-Base interactions energy: -551.930 where: short stacking energy: -224.346 Base-Backbone interact. energy: -1.080 local terms energy: -224.514505 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -64.481 Dist. restrs. and SS energy: 0.407 (S_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: 366 Temperature: 1.200000 Total energy: -730.902501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.902501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.333860 (E_RNA) where: Base-Base interactions energy: -514.653 where: short stacking energy: -199.858 Base-Backbone interact. energy: -1.938 local terms energy: -214.742236 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -696.256410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.256410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.058173 (E_RNA) where: Base-Base interactions energy: -484.979 where: short stacking energy: -211.379 Base-Backbone interact. energy: -1.494 local terms energy: -210.584557 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -62.785 Dist. restrs. and SS energy: 0.802 (S_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: 366 Temperature: 1.300000 Total energy: -666.977543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.977543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.283482 (E_RNA) where: Base-Base interactions energy: -476.140 where: short stacking energy: -197.364 Base-Backbone interact. energy: -0.184 local terms energy: -191.958572 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -644.100277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.100277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.748362 (E_RNA) where: Base-Base interactions energy: -447.120 where: short stacking energy: -178.593 Base-Backbone interact. energy: -1.233 local terms energy: -196.394598 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.648 (S_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: 367 Temperature: 0.900000 Total energy: -862.677077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.677077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.165588 (E_RNA) where: Base-Base interactions energy: -618.727 where: short stacking energy: -250.536 Base-Backbone interact. energy: -1.469 local terms energy: -242.970056 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -64.640 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -829.308425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.308425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.714699 (E_RNA) where: Base-Base interactions energy: -577.150 where: short stacking energy: -261.494 Base-Backbone interact. energy: -0.335 local terms energy: -252.230060 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -73.556 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -831.450616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.450616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.673774 (E_RNA) where: Base-Base interactions energy: -593.422 where: short stacking energy: -244.798 Base-Backbone interact. energy: -0.608 local terms energy: -237.643913 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 0.223 (S_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: 367 Temperature: 1.050000 Total energy: -781.960610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.960610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.428100 (E_RNA) where: Base-Base interactions energy: -547.801 where: short stacking energy: -230.523 Base-Backbone interact. energy: 0.729 local terms energy: -235.356447 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -67.113 Dist. restrs. and SS energy: 0.467 (S_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: 367 Temperature: 1.100000 Total energy: -752.858839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.858839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.003132 (E_RNA) where: Base-Base interactions energy: -529.614 where: short stacking energy: -219.560 Base-Backbone interact. energy: -1.944 local terms energy: -221.445518 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -66.463 Dist. restrs. and SS energy: 0.144 (S_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: 367 Temperature: 1.150000 Total energy: -744.598991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.598991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.481634 (E_RNA) where: Base-Base interactions energy: -524.470 where: short stacking energy: -226.078 Base-Backbone interact. energy: -1.511 local terms energy: -219.500560 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -64.699 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. 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: -746.599094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.599094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.761784 (E_RNA) where: Base-Base interactions energy: -518.820 where: short stacking energy: -211.447 Base-Backbone interact. energy: 3.406 local terms energy: -231.347464 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -672.433610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.433610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.899423 (E_RNA) where: Base-Base interactions energy: -464.775 where: short stacking energy: -198.405 Base-Backbone interact. energy: 0.043 local terms energy: -208.166647 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.466 (S_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: 367 Temperature: 1.300000 Total energy: -664.436899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.436899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.310289 (E_RNA) where: Base-Base interactions energy: -454.420 where: short stacking energy: -189.255 Base-Backbone interact. energy: -0.355 local terms energy: -210.535727 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -647.270008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.270008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.362227 (E_RNA) where: Base-Base interactions energy: -441.812 where: short stacking energy: -173.957 Base-Backbone interact. energy: -1.807 local terms energy: -205.742472 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 2.092 (S_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: 368 Temperature: 0.900000 Total energy: -872.064712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.064712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.592879 (E_RNA) where: Base-Base interactions energy: -619.594 where: short stacking energy: -235.307 Base-Backbone interact. energy: 0.036 local terms energy: -253.035124 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -818.797851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.797851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.311215 (E_RNA) where: Base-Base interactions energy: -565.794 where: short stacking energy: -255.937 Base-Backbone interact. energy: -1.380 local terms energy: -252.137086 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. 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: -828.145154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.145154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.653302 (E_RNA) where: Base-Base interactions energy: -586.415 where: short stacking energy: -234.537 Base-Backbone interact. energy: -0.042 local terms energy: -242.196305 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -796.377678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.377678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.923760 (E_RNA) where: Base-Base interactions energy: -564.295 where: short stacking energy: -246.614 Base-Backbone interact. energy: -0.750 local terms energy: -231.879193 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: 0.546 (S_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: -739.985289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.985289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.759043 (E_RNA) where: Base-Base interactions energy: -505.029 where: short stacking energy: -209.795 Base-Backbone interact. energy: -0.684 local terms energy: -235.045417 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -65.883 Dist. restrs. and SS energy: 0.774 (S_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: 368 Temperature: 1.150000 Total energy: -756.817569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.817569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.942740 (E_RNA) where: Base-Base interactions energy: -529.733 where: short stacking energy: -206.406 Base-Backbone interact. energy: 0.479 local terms energy: -227.689130 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -723.521270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.521270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.810638 (E_RNA) where: Base-Base interactions energy: -496.395 where: short stacking energy: -184.289 Base-Backbone interact. energy: -2.599 local terms energy: -224.817504 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -54.579 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -665.093446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.093446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.256334 (E_RNA) where: Base-Base interactions energy: -462.602 where: short stacking energy: -195.265 Base-Backbone interact. energy: 1.608 local terms energy: -205.261803 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: 1.163 (S_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: 368 Temperature: 1.300000 Total energy: -681.240945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.240945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.590981 (E_RNA) where: Base-Base interactions energy: -479.770 where: short stacking energy: -185.957 Base-Backbone interact. energy: -1.335 local terms energy: -200.485624 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.350 (S_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: 368 Temperature: 1.350000 Total energy: -638.982620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.982620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.855521 (E_RNA) where: Base-Base interactions energy: -449.702 where: short stacking energy: -178.250 Base-Backbone interact. energy: -1.018 local terms energy: -189.135115 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.873 (S_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: 369 Temperature: 0.900000 Total energy: -876.591596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.591596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.992375 (E_RNA) where: Base-Base interactions energy: -622.384 where: short stacking energy: -250.033 Base-Backbone interact. energy: 0.710 local terms energy: -255.318437 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -824.932317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.932317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.494709 (E_RNA) where: Base-Base interactions energy: -566.751 where: short stacking energy: -236.011 Base-Backbone interact. energy: -1.521 local terms energy: -257.223333 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -65.328 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -830.019068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.019068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.397928 (E_RNA) where: Base-Base interactions energy: -574.216 where: short stacking energy: -247.077 Base-Backbone interact. energy: 0.560 local terms energy: -256.741979 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -63.997 Dist. restrs. and SS energy: 0.379 (S_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: 369 Temperature: 1.050000 Total energy: -786.126808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.126808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.697620 (E_RNA) where: Base-Base interactions energy: -535.685 where: short stacking energy: -210.128 Base-Backbone interact. energy: -1.312 local terms energy: -249.700819 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -63.911 Dist. restrs. and SS energy: 0.571 (S_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: -743.736638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.736638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.031981 (E_RNA) where: Base-Base interactions energy: -517.491 where: short stacking energy: -212.130 Base-Backbone interact. energy: -0.743 local terms energy: -225.798371 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: 0.295 (S_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: 369 Temperature: 1.150000 Total energy: -786.059041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.059041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.384259 (E_RNA) where: Base-Base interactions energy: -545.696 where: short stacking energy: -237.386 Base-Backbone interact. energy: -0.466 local terms energy: -240.222814 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -72.789 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -732.874319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.874319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.691182 (E_RNA) where: Base-Base interactions energy: -518.938 where: short stacking energy: -227.036 Base-Backbone interact. energy: 0.186 local terms energy: -214.938887 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: 0.817 (S_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: 369 Temperature: 1.250000 Total energy: -670.010594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.010594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.723213 (E_RNA) where: Base-Base interactions energy: -462.539 where: short stacking energy: -205.281 Base-Backbone interact. energy: 1.124 local terms energy: -209.308206 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -54.639 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -645.712631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.712631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.498403 (E_RNA) where: Base-Base interactions energy: -460.592 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.799 local terms energy: -185.107524 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.786 (S_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: 369 Temperature: 1.350000 Total energy: -623.650849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.650849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.287052 (E_RNA) where: Base-Base interactions energy: -440.007 where: short stacking energy: -181.706 Base-Backbone interact. energy: -0.691 local terms energy: -183.589430 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.636 (S_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: 370 Temperature: 0.900000 Total energy: -883.851505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.851505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.239325 (E_RNA) where: Base-Base interactions energy: -637.778 where: short stacking energy: -243.042 Base-Backbone interact. energy: 2.459 local terms energy: -249.920351 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -64.748 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -835.984498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.984498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.534515 (E_RNA) where: Base-Base interactions energy: -571.220 where: short stacking energy: -241.205 Base-Backbone interact. energy: -3.406 local terms energy: -261.908590 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -70.150 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -823.716073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.716073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.058255 (E_RNA) where: Base-Base interactions energy: -588.990 where: short stacking energy: -255.671 Base-Backbone interact. energy: -1.125 local terms energy: -233.943803 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: 0.342 (S_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: 370 Temperature: 1.050000 Total energy: -799.631922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.631922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.070124 (E_RNA) where: Base-Base interactions energy: -558.305 where: short stacking energy: -243.974 Base-Backbone interact. energy: -0.614 local terms energy: -241.151353 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: 0.438 (S_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: 370 Temperature: 1.100000 Total energy: -780.606115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.606115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.584353 (E_RNA) where: Base-Base interactions energy: -547.311 where: short stacking energy: -219.732 Base-Backbone interact. energy: 0.871 local terms energy: -235.144727 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -57.363 Dist. restrs. and SS energy: 0.978 (S_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: 370 Temperature: 1.150000 Total energy: -715.817234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.817234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.387003 (E_RNA) where: Base-Base interactions energy: -501.517 where: short stacking energy: -200.836 Base-Backbone interact. energy: -1.252 local terms energy: -213.617472 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 0.570 (S_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: -703.822386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.822386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.442435 (E_RNA) where: Base-Base interactions energy: -499.659 where: short stacking energy: -209.818 Base-Backbone interact. energy: -0.696 local terms energy: -204.087891 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.620 (S_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: -705.154451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.154451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.375634 (E_RNA) where: Base-Base interactions energy: -507.903 where: short stacking energy: -207.582 Base-Backbone interact. energy: 0.105 local terms energy: -197.578086 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -647.416601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.416601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.085367 (E_RNA) where: Base-Base interactions energy: -448.281 where: short stacking energy: -178.704 Base-Backbone interact. energy: -0.675 local terms energy: -199.128846 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.669 (S_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: 370 Temperature: 1.350000 Total energy: -641.053454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.053454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.173110 (E_RNA) where: Base-Base interactions energy: -462.004 where: short stacking energy: -195.310 Base-Backbone interact. energy: 0.145 local terms energy: -180.314853 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -53.952 Dist. restrs. and SS energy: 1.120 (S_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: 371 Temperature: 0.900000 Total energy: -891.952663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.952663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.318022 (E_RNA) where: Base-Base interactions energy: -636.037 where: short stacking energy: -249.369 Base-Backbone interact. energy: -2.085 local terms energy: -255.195900 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -66.783 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -848.381389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.381389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.085341 (E_RNA) where: Base-Base interactions energy: -592.782 where: short stacking energy: -258.996 Base-Backbone interact. energy: -1.563 local terms energy: -254.740673 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -804.423983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.423983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.849225 (E_RNA) where: Base-Base interactions energy: -558.768 where: short stacking energy: -241.202 Base-Backbone interact. energy: -0.072 local terms energy: -246.008630 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. 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: -807.865796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.865796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.543732 (E_RNA) where: Base-Base interactions energy: -575.135 where: short stacking energy: -238.346 Base-Backbone interact. energy: 0.042 local terms energy: -233.450806 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -791.744096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.744096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.699600 (E_RNA) where: Base-Base interactions energy: -557.424 where: short stacking energy: -230.978 Base-Backbone interact. energy: 0.125 local terms energy: -235.399940 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -67.291 Dist. restrs. and SS energy: 0.956 (S_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: -742.181809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.181809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.259463 (E_RNA) where: Base-Base interactions energy: -524.706 where: short stacking energy: -231.614 Base-Backbone interact. energy: -0.949 local terms energy: -216.604940 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: 0.078 (S_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: 371 Temperature: 1.200000 Total energy: -697.449270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.449270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.369189 (E_RNA) where: Base-Base interactions energy: -499.691 where: short stacking energy: -205.365 Base-Backbone interact. energy: -0.867 local terms energy: -197.810887 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -640.002541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.002541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.912953 (E_RNA) where: Base-Base interactions energy: -441.010 where: short stacking energy: -184.112 Base-Backbone interact. energy: -0.550 local terms energy: -199.352822 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.910 (S_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: 371 Temperature: 1.300000 Total energy: -673.527912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.527912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.438645 (E_RNA) where: Base-Base interactions energy: -467.370 where: short stacking energy: -197.618 Base-Backbone interact. energy: -1.574 local terms energy: -205.495061 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -53.611 Dist. restrs. and SS energy: 0.911 (S_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: 371 Temperature: 1.350000 Total energy: -620.793509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.793509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.205195 (E_RNA) where: Base-Base interactions energy: -438.976 where: short stacking energy: -174.127 Base-Backbone interact. energy: -0.959 local terms energy: -181.270510 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -849.072309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.072309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.231271 (E_RNA) where: Base-Base interactions energy: -591.739 where: short stacking energy: -249.394 Base-Backbone interact. energy: -1.807 local terms energy: -255.685232 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: 0.159 (S_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: 372 Temperature: 0.950000 Total energy: -856.116335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.116335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.475306 (E_RNA) where: Base-Base interactions energy: -618.938 where: short stacking energy: -243.136 Base-Backbone interact. energy: -0.261 local terms energy: -238.275944 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -65.605 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -804.742389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.742389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.364718 (E_RNA) where: Base-Base interactions energy: -553.993 where: short stacking energy: -230.891 Base-Backbone interact. energy: -0.234 local terms energy: -251.138283 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. 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: -826.734927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.734927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.377552 (E_RNA) where: Base-Base interactions energy: -587.024 where: short stacking energy: -251.484 Base-Backbone interact. energy: -0.605 local terms energy: -239.748358 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -70.356 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -781.577952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.577952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.139912 (E_RNA) where: Base-Base interactions energy: -541.902 where: short stacking energy: -218.409 Base-Backbone interact. energy: -2.824 local terms energy: -237.413712 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: 0.562 (S_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: -737.706802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.706802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.161239 (E_RNA) where: Base-Base interactions energy: -509.654 where: short stacking energy: -226.922 Base-Backbone interact. energy: -0.754 local terms energy: -227.753318 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -68.576 Dist. restrs. and SS energy: 0.454 (S_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: 372 Temperature: 1.200000 Total energy: -742.996711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.996711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.360803 (E_RNA) where: Base-Base interactions energy: -524.025 where: short stacking energy: -229.202 Base-Backbone interact. energy: -1.353 local terms energy: -217.982307 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -67.900 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -664.388013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.388013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.504899 (E_RNA) where: Base-Base interactions energy: -460.337 where: short stacking energy: -197.362 Base-Backbone interact. energy: -0.166 local terms energy: -205.002329 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 1.117 (S_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: 372 Temperature: 1.300000 Total energy: -680.075209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.075209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.748588 (E_RNA) where: Base-Base interactions energy: -478.485 where: short stacking energy: -193.558 Base-Backbone interact. energy: -1.196 local terms energy: -201.067601 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.673 (S_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: 372 Temperature: 1.350000 Total energy: -632.416033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.416033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.108137 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -169.585 Base-Backbone interact. energy: 0.664 local terms energy: -199.830170 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -865.993757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.993757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.164100 (E_RNA) where: Base-Base interactions energy: -601.639 where: short stacking energy: -254.971 Base-Backbone interact. energy: -1.090 local terms energy: -263.435199 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -44.757 tors. eta vs tors. theta energy: -72.627 Dist. restrs. and SS energy: 0.170 (S_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: 373 Temperature: 0.950000 Total energy: -849.609112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.609112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.503491 (E_RNA) where: Base-Base interactions energy: -606.628 where: short stacking energy: -229.824 Base-Backbone interact. energy: 4.552 local terms energy: -248.426771 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. 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: -798.304172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.304172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.878435 (E_RNA) where: Base-Base interactions energy: -561.248 where: short stacking energy: -231.112 Base-Backbone interact. energy: 0.044 local terms energy: -237.674394 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. 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: -818.341946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.341946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.113188 (E_RNA) where: Base-Base interactions energy: -579.437 where: short stacking energy: -249.814 Base-Backbone interact. energy: 4.273 local terms energy: -243.949478 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -65.760 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -794.687328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.687328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.027676 (E_RNA) where: Base-Base interactions energy: -555.731 where: short stacking energy: -239.054 Base-Backbone interact. energy: -1.700 local terms energy: -237.596769 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -70.282 Dist. restrs. and SS energy: 0.340 (S_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: 373 Temperature: 1.150000 Total energy: -714.829066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.829066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.078256 (E_RNA) where: Base-Base interactions energy: -494.262 where: short stacking energy: -215.601 Base-Backbone interact. energy: 1.294 local terms energy: -223.110481 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -57.482 Dist. restrs. and SS energy: 1.249 (S_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: 373 Temperature: 1.200000 Total energy: -722.888046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.888046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.701600 (E_RNA) where: Base-Base interactions energy: -504.345 where: short stacking energy: -215.787 Base-Backbone interact. energy: -1.304 local terms energy: -218.052218 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: 0.814 (S_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: -680.965560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.965560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.392948 (E_RNA) where: Base-Base interactions energy: -473.543 where: short stacking energy: -196.890 Base-Backbone interact. energy: 0.222 local terms energy: -208.072003 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -664.845829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.845829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.682610 (E_RNA) where: Base-Base interactions energy: -473.758 where: short stacking energy: -194.158 Base-Backbone interact. energy: 3.354 local terms energy: -195.278289 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.837 (S_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: 373 Temperature: 1.350000 Total energy: -650.421191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.421191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.277980 (E_RNA) where: Base-Base interactions energy: -459.224 where: short stacking energy: -182.334 Base-Backbone interact. energy: -0.741 local terms energy: -191.313165 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.857 (S_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: 374 Temperature: 0.900000 Total energy: -873.205433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.205433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.894198 (E_RNA) where: Base-Base interactions energy: -616.966 where: short stacking energy: -242.658 Base-Backbone interact. energy: -0.683 local terms energy: -257.246174 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -71.768 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -850.148846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.148846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.812294 (E_RNA) where: Base-Base interactions energy: -599.064 where: short stacking energy: -253.268 Base-Backbone interact. energy: -1.688 local terms energy: -250.059948 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -66.677 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. 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: -797.394027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.394027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.953038 (E_RNA) where: Base-Base interactions energy: -563.698 where: short stacking energy: -239.057 Base-Backbone interact. energy: -1.385 local terms energy: -232.870786 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -58.964 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. 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: -781.145627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.145627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.108543 (E_RNA) where: Base-Base interactions energy: -547.524 where: short stacking energy: -215.908 Base-Backbone interact. energy: -0.851 local terms energy: -233.733734 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 0.963 (S_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: 374 Temperature: 1.100000 Total energy: -758.244768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.244768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.451922 (E_RNA) where: Base-Base interactions energy: -507.547 where: short stacking energy: -229.848 Base-Backbone interact. energy: -0.265 local terms energy: -250.639471 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -70.470 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -758.466325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.466325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.692756 (E_RNA) where: Base-Base interactions energy: -525.961 where: short stacking energy: -214.348 Base-Backbone interact. energy: -2.205 local terms energy: -230.526356 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -63.490 Dist. restrs. and SS energy: 0.226 (S_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: 374 Temperature: 1.200000 Total energy: -750.452589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.452589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.836217 (E_RNA) where: Base-Base interactions energy: -542.728 where: short stacking energy: -216.395 Base-Backbone interact. energy: -0.113 local terms energy: -207.995542 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.384 (S_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: -671.998746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.998746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.216792 (E_RNA) where: Base-Base interactions energy: -460.905 where: short stacking energy: -176.136 Base-Backbone interact. energy: -2.394 local terms energy: -208.917813 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -674.007615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.007615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.468776 (E_RNA) where: Base-Base interactions energy: -468.952 where: short stacking energy: -179.821 Base-Backbone interact. energy: -1.719 local terms energy: -203.797775 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.461 (S_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: 374 Temperature: 1.350000 Total energy: -611.067956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.067956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.561640 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.805 local terms energy: -174.549146 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.494 (S_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: 375 Temperature: 0.900000 Total energy: -865.793477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.793477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.515524 (E_RNA) where: Base-Base interactions energy: -601.529 where: short stacking energy: -248.295 Base-Backbone interact. energy: -0.598 local terms energy: -264.388732 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -71.588 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -851.842109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.842109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.132271 (E_RNA) where: Base-Base interactions energy: -593.061 where: short stacking energy: -252.367 Base-Backbone interact. energy: -2.592 local terms energy: -256.479625 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -812.907155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.907155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.332407 (E_RNA) where: Base-Base interactions energy: -579.427 where: short stacking energy: -246.439 Base-Backbone interact. energy: -2.620 local terms energy: -231.285194 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -66.769 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -805.312287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.312287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.619946 (E_RNA) where: Base-Base interactions energy: -563.631 where: short stacking energy: -235.638 Base-Backbone interact. energy: 0.103 local terms energy: -242.091577 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -67.717 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -737.746260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.746260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.312597 (E_RNA) where: Base-Base interactions energy: -512.569 where: short stacking energy: -231.304 Base-Backbone interact. energy: 1.093 local terms energy: -226.836442 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -58.323 Dist. restrs. and SS energy: 0.566 (S_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: 375 Temperature: 1.150000 Total energy: -742.699711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.699711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.331048 (E_RNA) where: Base-Base interactions energy: -543.805 where: short stacking energy: -229.224 Base-Backbone interact. energy: -2.163 local terms energy: -197.362952 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -680.099282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.099282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.499607 (E_RNA) where: Base-Base interactions energy: -478.643 where: short stacking energy: -192.550 Base-Backbone interact. energy: 0.885 local terms energy: -202.742181 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.400 (S_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: -695.979759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.979759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.026311 (E_RNA) where: Base-Base interactions energy: -480.016 where: short stacking energy: -197.261 Base-Backbone interact. energy: -1.552 local terms energy: -215.459150 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -665.773602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.773602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.756088 (E_RNA) where: Base-Base interactions energy: -465.549 where: short stacking energy: -197.409 Base-Backbone interact. energy: 2.639 local terms energy: -203.846234 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.982 (S_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: 375 Temperature: 1.350000 Total energy: -578.421015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259103 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.366 local terms energy: -177.525001 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 7.838 (S_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: 376 Temperature: 0.900000 Total energy: -877.105999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.105999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.904818 (E_RNA) where: Base-Base interactions energy: -632.943 where: short stacking energy: -249.209 Base-Backbone interact. energy: -0.653 local terms energy: -244.308073 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -69.777 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -828.002784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.002784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.252547 (E_RNA) where: Base-Base interactions energy: -571.314 where: short stacking energy: -249.510 Base-Backbone interact. energy: -1.587 local terms energy: -255.351754 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -69.509 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -835.515621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.515621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.241703 (E_RNA) where: Base-Base interactions energy: -596.981 where: short stacking energy: -250.582 Base-Backbone interact. energy: 1.866 local terms energy: -241.126359 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -775.225571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.225571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.759648 (E_RNA) where: Base-Base interactions energy: -543.611 where: short stacking energy: -221.517 Base-Backbone interact. energy: -0.834 local terms energy: -231.314547 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -769.812645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.812645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.650839 (E_RNA) where: Base-Base interactions energy: -532.304 where: short stacking energy: -215.440 Base-Backbone interact. energy: -0.187 local terms energy: -238.159764 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -59.662 Dist. restrs. and SS energy: 0.838 (S_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: 376 Temperature: 1.150000 Total energy: -717.996348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.996348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.477562 (E_RNA) where: Base-Base interactions energy: -497.310 where: short stacking energy: -200.080 Base-Backbone interact. energy: -1.102 local terms energy: -220.066134 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -54.988 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -667.305922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.305922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.993216 (E_RNA) where: Base-Base interactions energy: -472.413 where: short stacking energy: -188.935 Base-Backbone interact. energy: -2.207 local terms energy: -193.373345 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.687 (S_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: -666.234248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.234248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.544334 (E_RNA) where: Base-Base interactions energy: -474.039 where: short stacking energy: -193.318 Base-Backbone interact. energy: 2.599 local terms energy: -195.103796 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -655.114450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.114450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.705086 (E_RNA) where: Base-Base interactions energy: -466.996 where: short stacking energy: -187.392 Base-Backbone interact. energy: 2.087 local terms energy: -190.796248 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.591 (S_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: 376 Temperature: 1.350000 Total energy: -597.484117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.484117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.420662 (E_RNA) where: Base-Base interactions energy: -416.522 where: short stacking energy: -166.350 Base-Backbone interact. energy: 1.074 local terms energy: -187.972475 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 5.937 (S_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: 377 Temperature: 0.900000 Total energy: -889.155508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.155508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.155328 (E_RNA) where: Base-Base interactions energy: -628.922 where: short stacking energy: -258.564 Base-Backbone interact. energy: 0.282 local terms energy: -261.515022 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -74.223 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -844.913597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.913597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.242777 (E_RNA) where: Base-Base interactions energy: -597.207 where: short stacking energy: -261.138 Base-Backbone interact. energy: -0.265 local terms energy: -247.771123 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -68.525 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -826.711722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.711722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.187599 (E_RNA) where: Base-Base interactions energy: -580.848 where: short stacking energy: -248.257 Base-Backbone interact. energy: 2.456 local terms energy: -248.795370 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -44.980 tors. eta vs tors. theta energy: -71.332 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -811.807645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.807645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.391302 (E_RNA) where: Base-Base interactions energy: -569.757 where: short stacking energy: -241.847 Base-Backbone interact. energy: 0.657 local terms energy: -243.291290 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -66.681 Dist. restrs. and SS energy: 0.584 (S_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: -751.839357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.839357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.283104 (E_RNA) where: Base-Base interactions energy: -507.935 where: short stacking energy: -211.786 Base-Backbone interact. energy: -1.094 local terms energy: -243.253549 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -64.298 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -721.955358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.955358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.477443 (E_RNA) where: Base-Base interactions energy: -501.866 where: short stacking energy: -222.389 Base-Backbone interact. energy: -0.609 local terms energy: -220.002099 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: 0.522 (S_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: -716.097095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.097095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.556676 (E_RNA) where: Base-Base interactions energy: -502.575 where: short stacking energy: -188.616 Base-Backbone interact. energy: 0.181 local terms energy: -214.163182 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -55.098 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -685.109073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.109073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.727018 (E_RNA) where: Base-Base interactions energy: -489.288 where: short stacking energy: -185.097 Base-Backbone interact. energy: -0.088 local terms energy: -196.350842 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.618 (S_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: 377 Temperature: 1.300000 Total energy: -661.809885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.809885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.236077 (E_RNA) where: Base-Base interactions energy: -454.411 where: short stacking energy: -188.390 Base-Backbone interact. energy: -0.600 local terms energy: -207.224578 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.426 (S_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: 377 Temperature: 1.350000 Total energy: -560.731992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.731992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.473321 (E_RNA) where: Base-Base interactions energy: -389.234 where: short stacking energy: -163.635 Base-Backbone interact. energy: 0.129 local terms energy: -175.368103 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 3.741 (S_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: 378 Temperature: 0.900000 Total energy: -878.268472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.268472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.370034 (E_RNA) where: Base-Base interactions energy: -623.363 where: short stacking energy: -255.842 Base-Backbone interact. energy: -1.342 local terms energy: -253.664947 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -71.442 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -855.600260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.600260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.846470 (E_RNA) where: Base-Base interactions energy: -608.047 where: short stacking energy: -253.545 Base-Backbone interact. energy: -0.627 local terms energy: -247.172640 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -833.121495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.121495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.954612 (E_RNA) where: Base-Base interactions energy: -588.128 where: short stacking energy: -246.952 Base-Backbone interact. energy: -1.314 local terms energy: -244.512299 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -68.477 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -800.799081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.799081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.278212 (E_RNA) where: Base-Base interactions energy: -564.970 where: short stacking energy: -238.179 Base-Backbone interact. energy: -1.277 local terms energy: -235.031691 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: 0.479 (S_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: -752.364631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.364631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.862349 (E_RNA) where: Base-Base interactions energy: -526.901 where: short stacking energy: -220.110 Base-Backbone interact. energy: -0.476 local terms energy: -225.485800 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -60.931 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -726.834983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.834983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.668445 (E_RNA) where: Base-Base interactions energy: -503.752 where: short stacking energy: -210.439 Base-Backbone interact. energy: -2.228 local terms energy: -221.688156 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -701.644537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.644537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.520941 (E_RNA) where: Base-Base interactions energy: -479.555 where: short stacking energy: -208.640 Base-Backbone interact. energy: 0.888 local terms energy: -223.853720 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 0.876 (S_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: 378 Temperature: 1.250000 Total energy: -697.057702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.057702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.125424 (E_RNA) where: Base-Base interactions energy: -492.712 where: short stacking energy: -208.362 Base-Backbone interact. energy: 2.174 local terms energy: -207.587620 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 1.068 (S_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: 378 Temperature: 1.300000 Total energy: -590.453525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.453525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347933 (E_RNA) where: Base-Base interactions energy: -414.345 where: short stacking energy: -179.952 Base-Backbone interact. energy: -0.036 local terms energy: -177.967285 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 1.894 (S_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: 378 Temperature: 1.350000 Total energy: -626.565275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.565275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.839499 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.317 local terms energy: -187.377357 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 1.274 (S_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: 379 Temperature: 0.900000 Total energy: -885.773334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.773334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.331446 (E_RNA) where: Base-Base interactions energy: -622.937 where: short stacking energy: -247.670 Base-Backbone interact. energy: -0.939 local terms energy: -262.455822 where: bonds (distance) C4'-P energy: -53.561 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -66.925 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -851.528841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.528841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.912109 (E_RNA) where: Base-Base interactions energy: -595.996 where: short stacking energy: -252.570 Base-Backbone interact. energy: -0.636 local terms energy: -255.280929 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -62.029 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -805.768970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.768970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.793860 (E_RNA) where: Base-Base interactions energy: -555.931 where: short stacking energy: -236.683 Base-Backbone interact. energy: -1.818 local terms energy: -248.044532 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -72.603 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -812.980567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.980567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.433081 (E_RNA) where: Base-Base interactions energy: -577.192 where: short stacking energy: -241.722 Base-Backbone interact. energy: -0.060 local terms energy: -236.180460 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -70.499 Dist. restrs. and SS energy: 0.453 (S_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: -763.481562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.481562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.368687 (E_RNA) where: Base-Base interactions energy: -520.205 where: short stacking energy: -214.991 Base-Backbone interact. energy: -0.027 local terms energy: -244.136846 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -755.677810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.677810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.121731 (E_RNA) where: Base-Base interactions energy: -529.931 where: short stacking energy: -232.834 Base-Backbone interact. energy: -1.098 local terms energy: -225.092990 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -60.692 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -712.720082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.720082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.500156 (E_RNA) where: Base-Base interactions energy: -504.905 where: short stacking energy: -219.024 Base-Backbone interact. energy: -0.195 local terms energy: -208.400080 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -70.452 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -697.065734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.065734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.479030 (E_RNA) where: Base-Base interactions energy: -492.473 where: short stacking energy: -208.724 Base-Backbone interact. energy: -1.007 local terms energy: -203.999149 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.413 (S_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: 379 Temperature: 1.300000 Total energy: -650.188224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.188224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.491913 (E_RNA) where: Base-Base interactions energy: -442.961 where: short stacking energy: -185.993 Base-Backbone interact. energy: 0.654 local terms energy: -213.184547 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 5.304 (S_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: 379 Temperature: 1.350000 Total energy: -627.900876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.900876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.277461 (E_RNA) where: Base-Base interactions energy: -443.268 where: short stacking energy: -174.547 Base-Backbone interact. energy: -0.304 local terms energy: -184.704968 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.377 (S_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: 380 Temperature: 0.900000 Total energy: -875.522887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.522887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.761642 (E_RNA) where: Base-Base interactions energy: -616.890 where: short stacking energy: -245.483 Base-Backbone interact. energy: -1.165 local terms energy: -257.705833 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -67.502 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -859.752376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.752376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.297459 (E_RNA) where: Base-Base interactions energy: -607.227 where: short stacking energy: -262.574 Base-Backbone interact. energy: 1.199 local terms energy: -254.269580 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -66.396 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -812.149663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.149663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.577912 (E_RNA) where: Base-Base interactions energy: -560.471 where: short stacking energy: -249.126 Base-Backbone interact. energy: -1.631 local terms energy: -250.476472 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -66.777 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -796.395707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.395707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.570930 (E_RNA) where: Base-Base interactions energy: -562.299 where: short stacking energy: -232.885 Base-Backbone interact. energy: 0.793 local terms energy: -235.064300 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: 0.175 (S_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: -783.343889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.343889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.655808 (E_RNA) where: Base-Base interactions energy: -535.002 where: short stacking energy: -214.308 Base-Backbone interact. energy: -1.019 local terms energy: -247.635258 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -763.020963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.020963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.371293 (E_RNA) where: Base-Base interactions energy: -537.328 where: short stacking energy: -217.423 Base-Backbone interact. energy: -1.621 local terms energy: -224.422840 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -737.583220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.583220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.907478 (E_RNA) where: Base-Base interactions energy: -522.747 where: short stacking energy: -221.293 Base-Backbone interact. energy: 0.113 local terms energy: -215.273539 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -693.538958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.538958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.841319 (E_RNA) where: Base-Base interactions energy: -477.102 where: short stacking energy: -186.851 Base-Backbone interact. energy: 4.984 local terms energy: -221.723832 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.302 (S_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: 380 Temperature: 1.300000 Total energy: -633.112277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.112277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.158804 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -180.134 Base-Backbone interact. energy: 0.487 local terms energy: -201.881333 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 1.047 (S_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: 380 Temperature: 1.350000 Total energy: -638.899748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.899748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.531768 (E_RNA) where: Base-Base interactions energy: -447.944 where: short stacking energy: -177.412 Base-Backbone interact. energy: 1.808 local terms energy: -193.395469 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.632 (S_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: 381 Temperature: 0.900000 Total energy: -872.020516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.020516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.208301 (E_RNA) where: Base-Base interactions energy: -625.546 where: short stacking energy: -257.353 Base-Backbone interact. energy: -0.526 local terms energy: -246.135848 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -66.335 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -840.423833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.423833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.684446 (E_RNA) where: Base-Base interactions energy: -593.123 where: short stacking energy: -248.343 Base-Backbone interact. energy: -1.174 local terms energy: -247.386952 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -63.754 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -822.693056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.693056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.123952 (E_RNA) where: Base-Base interactions energy: -568.515 where: short stacking energy: -235.420 Base-Backbone interact. energy: 1.632 local terms energy: -256.241348 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -69.119 Dist. restrs. and SS energy: 0.431 (S_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: 381 Temperature: 1.050000 Total energy: -766.976579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.976579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.359540 (E_RNA) where: Base-Base interactions energy: -536.729 where: short stacking energy: -231.652 Base-Backbone interact. energy: -0.287 local terms energy: -230.344051 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -66.766 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -787.770069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.770069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.181731 (E_RNA) where: Base-Base interactions energy: -552.805 where: short stacking energy: -239.269 Base-Backbone interact. energy: 1.094 local terms energy: -236.471388 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -747.309556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.309556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.896307 (E_RNA) where: Base-Base interactions energy: -506.009 where: short stacking energy: -200.032 Base-Backbone interact. energy: 0.056 local terms energy: -241.942702 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -740.062421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.062421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.515498 (E_RNA) where: Base-Base interactions energy: -524.243 where: short stacking energy: -209.907 Base-Backbone interact. energy: 1.266 local terms energy: -217.538608 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -672.594863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.594863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.895877 (E_RNA) where: Base-Base interactions energy: -480.300 where: short stacking energy: -202.410 Base-Backbone interact. energy: -0.597 local terms energy: -192.998458 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 1.301 (S_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: 381 Temperature: 1.300000 Total energy: -640.274409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.274409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.471959 (E_RNA) where: Base-Base interactions energy: -440.127 where: short stacking energy: -178.574 Base-Backbone interact. energy: -0.918 local terms energy: -206.426740 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 7.198 (S_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: 381 Temperature: 1.350000 Total energy: -636.510517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.510517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.645695 (E_RNA) where: Base-Base interactions energy: -448.275 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.649 local terms energy: -188.721751 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 1.135 (S_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: 382 Temperature: 0.900000 Total energy: -886.362718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.362718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.619300 (E_RNA) where: Base-Base interactions energy: -622.141 where: short stacking energy: -252.167 Base-Backbone interact. energy: 2.524 local terms energy: -267.002577 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -71.479 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -861.785545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.785545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.494523 (E_RNA) where: Base-Base interactions energy: -607.421 where: short stacking energy: -264.432 Base-Backbone interact. energy: -1.294 local terms energy: -253.780043 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -77.750 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -814.699660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.699660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.892331 (E_RNA) where: Base-Base interactions energy: -571.565 where: short stacking energy: -225.956 Base-Backbone interact. energy: -0.892 local terms energy: -242.435791 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: 0.193 (S_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: 382 Temperature: 1.050000 Total energy: -800.263824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.263824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.078240 (E_RNA) where: Base-Base interactions energy: -544.849 where: short stacking energy: -240.706 Base-Backbone interact. energy: -3.266 local terms energy: -252.963413 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -70.145 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -751.528666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.528666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.687324 (E_RNA) where: Base-Base interactions energy: -531.316 where: short stacking energy: -228.053 Base-Backbone interact. energy: -0.889 local terms energy: -219.481883 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -59.291 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -758.919393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.919393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.456567 (E_RNA) where: Base-Base interactions energy: -533.949 where: short stacking energy: -222.334 Base-Backbone interact. energy: 1.303 local terms energy: -226.810868 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -693.610264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.610264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.016957 (E_RNA) where: Base-Base interactions energy: -473.246 where: short stacking energy: -206.058 Base-Backbone interact. energy: -0.601 local terms energy: -220.169691 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -686.412846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.412846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.280606 (E_RNA) where: Base-Base interactions energy: -464.470 where: short stacking energy: -203.931 Base-Backbone interact. energy: -1.424 local terms energy: -221.387102 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -653.078852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.078852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.450336 (E_RNA) where: Base-Base interactions energy: -449.063 where: short stacking energy: -191.497 Base-Backbone interact. energy: 1.328 local terms energy: -205.715515 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.371 (S_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: 382 Temperature: 1.350000 Total energy: -602.954183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.029581 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -170.722 Base-Backbone interact. energy: 2.141 local terms energy: -170.778138 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 3.075 (S_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: 383 Temperature: 0.900000 Total energy: -880.750902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.750902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.239817 (E_RNA) where: Base-Base interactions energy: -637.735 where: short stacking energy: -260.587 Base-Backbone interact. energy: -1.445 local terms energy: -242.060373 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -68.965 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -841.285684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.285684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.353569 (E_RNA) where: Base-Base interactions energy: -583.623 where: short stacking energy: -250.826 Base-Backbone interact. energy: -0.718 local terms energy: -257.012452 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -70.959 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -818.984814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.984814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.500638 (E_RNA) where: Base-Base interactions energy: -570.315 where: short stacking energy: -237.415 Base-Backbone interact. energy: 1.208 local terms energy: -250.394212 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: 0.516 (S_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: 383 Temperature: 1.050000 Total energy: -808.327111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.327111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.444582 (E_RNA) where: Base-Base interactions energy: -573.616 where: short stacking energy: -229.237 Base-Backbone interact. energy: -0.633 local terms energy: -234.195507 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -67.219 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -743.007494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.007494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.337683 (E_RNA) where: Base-Base interactions energy: -513.071 where: short stacking energy: -212.611 Base-Backbone interact. energy: -0.599 local terms energy: -230.667793 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -53.362 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -719.119087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.119087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.969632 (E_RNA) where: Base-Base interactions energy: -513.832 where: short stacking energy: -210.624 Base-Backbone interact. energy: -2.646 local terms energy: -203.492367 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -54.923 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -710.635000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.635000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.004025 (E_RNA) where: Base-Base interactions energy: -499.245 where: short stacking energy: -223.314 Base-Backbone interact. energy: -0.395 local terms energy: -211.364740 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: 0.369 (S_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: -674.915928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.915928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.082790 (E_RNA) where: Base-Base interactions energy: -453.359 where: short stacking energy: -182.871 Base-Backbone interact. energy: 1.410 local terms energy: -224.133772 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -54.841 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -698.588749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.588749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.055722 (E_RNA) where: Base-Base interactions energy: -492.856 where: short stacking energy: -202.262 Base-Backbone interact. energy: 0.690 local terms energy: -207.889964 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -53.411 Dist. restrs. and SS energy: 1.467 (S_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: 383 Temperature: 1.350000 Total energy: -610.988876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.988876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.106388 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -169.445 Base-Backbone interact. energy: -2.854 local terms energy: -204.615887 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 2.118 (S_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: 384 Temperature: 0.900000 Total energy: -882.185869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.185869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.831942 (E_RNA) where: Base-Base interactions energy: -619.695 where: short stacking energy: -236.461 Base-Backbone interact. energy: 0.080 local terms energy: -263.217038 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -67.204 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -828.078365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.078365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.648234 (E_RNA) where: Base-Base interactions energy: -572.788 where: short stacking energy: -229.586 Base-Backbone interact. energy: -0.797 local terms energy: -255.063820 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. 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: -822.172798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.172798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.897030 (E_RNA) where: Base-Base interactions energy: -583.430 where: short stacking energy: -231.459 Base-Backbone interact. energy: -1.588 local terms energy: -237.878682 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -63.406 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -783.267216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.267216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.613425 (E_RNA) where: Base-Base interactions energy: -553.313 where: short stacking energy: -224.972 Base-Backbone interact. energy: -1.921 local terms energy: -228.379163 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -62.808 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -739.419994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.419994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.704036 (E_RNA) where: Base-Base interactions energy: -508.367 where: short stacking energy: -215.516 Base-Backbone interact. energy: -1.097 local terms energy: -230.240252 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -725.536467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.536467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.842443 (E_RNA) where: Base-Base interactions energy: -524.419 where: short stacking energy: -207.201 Base-Backbone interact. energy: -0.799 local terms energy: -200.624541 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -702.533562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.533562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.713551 (E_RNA) where: Base-Base interactions energy: -490.115 where: short stacking energy: -211.973 Base-Backbone interact. energy: -0.087 local terms energy: -212.511756 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: 0.180 (S_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: 384 Temperature: 1.250000 Total energy: -704.041633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.041633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.256304 (E_RNA) where: Base-Base interactions energy: -494.835 where: short stacking energy: -190.968 Base-Backbone interact. energy: -0.698 local terms energy: -208.723116 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.215 (S_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: 384 Temperature: 1.300000 Total energy: -628.917750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.917750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.672897 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -178.356 Base-Backbone interact. energy: -1.658 local terms energy: -210.592271 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -646.663886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.663886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.050964 (E_RNA) where: Base-Base interactions energy: -448.046 where: short stacking energy: -187.986 Base-Backbone interact. energy: 0.286 local terms energy: -200.290320 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 1.387 (S_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: 385 Temperature: 0.900000 Total energy: -889.843349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.843349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.468347 (E_RNA) where: Base-Base interactions energy: -632.709 where: short stacking energy: -255.854 Base-Backbone interact. energy: -1.561 local terms energy: -256.197617 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -829.038089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.038089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.385262 (E_RNA) where: Base-Base interactions energy: -573.303 where: short stacking energy: -227.068 Base-Backbone interact. energy: -0.760 local terms energy: -255.321965 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. 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: -804.822116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.822116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.905018 (E_RNA) where: Base-Base interactions energy: -563.926 where: short stacking energy: -234.514 Base-Backbone interact. energy: -0.827 local terms energy: -240.152259 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 0.083 (S_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: -794.336814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.336814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.635371 (E_RNA) where: Base-Base interactions energy: -541.754 where: short stacking energy: -225.347 Base-Backbone interact. energy: -0.852 local terms energy: -252.029247 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -61.564 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -744.195371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.195371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.287154 (E_RNA) where: Base-Base interactions energy: -519.685 where: short stacking energy: -213.152 Base-Backbone interact. energy: -1.712 local terms energy: -222.889932 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -58.276 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -741.128603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.128603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.842288 (E_RNA) where: Base-Base interactions energy: -514.165 where: short stacking energy: -226.882 Base-Backbone interact. energy: -1.020 local terms energy: -226.657732 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -692.676666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.676666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.293905 (E_RNA) where: Base-Base interactions energy: -503.251 where: short stacking energy: -190.136 Base-Backbone interact. energy: -1.368 local terms energy: -188.675234 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.617 (S_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: 385 Temperature: 1.250000 Total energy: -710.206853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.206853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.830063 (E_RNA) where: Base-Base interactions energy: -495.442 where: short stacking energy: -217.915 Base-Backbone interact. energy: 2.798 local terms energy: -218.186191 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -65.245 Dist. restrs. and SS energy: 0.623 (S_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: 385 Temperature: 1.300000 Total energy: -621.902494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.902494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.799980 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -177.728 Base-Backbone interact. energy: 4.521 local terms energy: -199.347895 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -610.145646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.145646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.176547 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -177.910 Base-Backbone interact. energy: -1.271 local terms energy: -182.143823 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -838.637542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.637542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.907120 (E_RNA) where: Base-Base interactions energy: -580.745 where: short stacking energy: -232.811 Base-Backbone interact. energy: -0.891 local terms energy: -257.270788 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -66.845 Dist. restrs. and SS energy: 0.270 (S_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: 386 Temperature: 0.950000 Total energy: -876.502832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.502832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.405144 (E_RNA) where: Base-Base interactions energy: -618.146 where: short stacking energy: -254.267 Base-Backbone interact. energy: -0.711 local terms energy: -258.547803 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -73.298 Dist. restrs. and SS energy: 0.902 (S_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: -804.804896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.804896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.102159 (E_RNA) where: Base-Base interactions energy: -558.139 where: short stacking energy: -234.836 Base-Backbone interact. energy: -0.787 local terms energy: -246.176406 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -65.164 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. 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: -796.376248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.376248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.522906 (E_RNA) where: Base-Base interactions energy: -560.777 where: short stacking energy: -233.130 Base-Backbone interact. energy: -0.942 local terms energy: -234.803892 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -62.830 Dist. restrs. and SS energy: 0.147 (S_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: 386 Temperature: 1.100000 Total energy: -769.682303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.682303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.040395 (E_RNA) where: Base-Base interactions energy: -531.679 where: short stacking energy: -229.071 Base-Backbone interact. energy: -0.738 local terms energy: -237.623827 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -751.049956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.049956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.610828 (E_RNA) where: Base-Base interactions energy: -528.156 where: short stacking energy: -225.383 Base-Backbone interact. energy: -1.278 local terms energy: -222.176845 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -725.007603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.007603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.742675 (E_RNA) where: Base-Base interactions energy: -512.357 where: short stacking energy: -194.805 Base-Backbone interact. energy: -0.906 local terms energy: -212.480146 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -672.113671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.113671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.763171 (E_RNA) where: Base-Base interactions energy: -475.097 where: short stacking energy: -202.329 Base-Backbone interact. energy: -1.426 local terms energy: -196.240617 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -653.611750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.611750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.167902 (E_RNA) where: Base-Base interactions energy: -464.575 where: short stacking energy: -185.200 Base-Backbone interact. energy: 0.030 local terms energy: -189.622587 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.556 (S_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: 386 Temperature: 1.350000 Total energy: -607.278571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.278571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.273751 (E_RNA) where: Base-Base interactions energy: -416.089 where: short stacking energy: -176.536 Base-Backbone interact. energy: -0.373 local terms energy: -196.811624 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -861.386481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.386481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.883793 (E_RNA) where: Base-Base interactions energy: -583.747 where: short stacking energy: -259.994 Base-Backbone interact. energy: -0.638 local terms energy: -277.499331 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -75.386 Dist. restrs. and SS energy: 0.497 (S_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: 387 Temperature: 0.950000 Total energy: -857.839969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.839969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.160079 (E_RNA) where: Base-Base interactions energy: -602.985 where: short stacking energy: -234.898 Base-Backbone interact. energy: -0.916 local terms energy: -254.259269 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -67.658 Dist. restrs. and SS energy: 0.320 (S_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: 387 Temperature: 1.000000 Total energy: -831.651974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.651974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.940291 (E_RNA) where: Base-Base interactions energy: -565.840 where: short stacking energy: -256.597 Base-Backbone interact. energy: -1.835 local terms energy: -264.264744 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -73.680 Dist. restrs. and SS energy: 0.288 (S_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: 387 Temperature: 1.050000 Total energy: -777.948665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.948665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.522164 (E_RNA) where: Base-Base interactions energy: -550.300 where: short stacking energy: -223.741 Base-Backbone interact. energy: -0.221 local terms energy: -228.000590 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -59.281 Dist. restrs. and SS energy: 0.573 (S_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: -786.611398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.611398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.698375 (E_RNA) where: Base-Base interactions energy: -531.253 where: short stacking energy: -218.203 Base-Backbone interact. energy: -0.596 local terms energy: -255.849468 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -67.134 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -721.849853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.849853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.038953 (E_RNA) where: Base-Base interactions energy: -511.176 where: short stacking energy: -210.105 Base-Backbone interact. energy: -0.969 local terms energy: -209.894261 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -59.778 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -729.667075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.667075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.282345 (E_RNA) where: Base-Base interactions energy: -498.154 where: short stacking energy: -198.959 Base-Backbone interact. energy: -0.200 local terms energy: -231.927735 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -56.600 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -682.442471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.442471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.826857 (E_RNA) where: Base-Base interactions energy: -482.106 where: short stacking energy: -199.482 Base-Backbone interact. energy: -0.011 local terms energy: -200.710619 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -658.841160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.841160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.284975 (E_RNA) where: Base-Base interactions energy: -462.044 where: short stacking energy: -184.751 Base-Backbone interact. energy: 1.951 local terms energy: -199.192515 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.444 (S_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: 387 Temperature: 1.350000 Total energy: -619.256741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.256741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.341790 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -190.712 Base-Backbone interact. energy: -1.372 local terms energy: -199.373269 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 3.085 (S_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: 388 Temperature: 0.900000 Total energy: -870.952379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.952379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.219665 (E_RNA) where: Base-Base interactions energy: -617.394 where: short stacking energy: -241.630 Base-Backbone interact. energy: -0.857 local terms energy: -252.968552 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -849.106298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.106298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.596470 (E_RNA) where: Base-Base interactions energy: -577.771 where: short stacking energy: -258.474 Base-Backbone interact. energy: -2.065 local terms energy: -269.759652 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -77.217 Dist. restrs. and SS energy: 0.490 (S_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: 388 Temperature: 1.000000 Total energy: -797.332398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.332398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.787149 (E_RNA) where: Base-Base interactions energy: -551.067 where: short stacking energy: -245.629 Base-Backbone interact. energy: 0.207 local terms energy: -246.927509 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: 0.455 (S_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: 388 Temperature: 1.050000 Total energy: -788.059273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.059273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.779118 (E_RNA) where: Base-Base interactions energy: -562.682 where: short stacking energy: -228.603 Base-Backbone interact. energy: -0.784 local terms energy: -225.313026 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -61.314 Dist. restrs. and SS energy: 0.720 (S_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: -791.887263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.887263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.231659 (E_RNA) where: Base-Base interactions energy: -554.635 where: short stacking energy: -229.039 Base-Backbone interact. energy: 2.630 local terms energy: -240.227215 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -748.519116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.519116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.508206 (E_RNA) where: Base-Base interactions energy: -531.978 where: short stacking energy: -216.692 Base-Backbone interact. energy: 0.713 local terms energy: -218.243180 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -58.451 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -699.079514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.079514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.716323 (E_RNA) where: Base-Base interactions energy: -492.078 where: short stacking energy: -207.839 Base-Backbone interact. energy: -0.742 local terms energy: -206.896518 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 0.637 (S_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: -700.163272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.163272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.520362 (E_RNA) where: Base-Base interactions energy: -485.228 where: short stacking energy: -192.657 Base-Backbone interact. energy: 0.778 local terms energy: -216.070312 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -58.350 Dist. restrs. and SS energy: 0.357 (S_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: 388 Temperature: 1.300000 Total energy: -659.817767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.817767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.135410 (E_RNA) where: Base-Base interactions energy: -466.863 where: short stacking energy: -194.310 Base-Backbone interact. energy: -1.122 local terms energy: -192.149843 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.318 (S_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: 388 Temperature: 1.350000 Total energy: -635.044670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.044670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.982180 (E_RNA) where: Base-Base interactions energy: -457.536 where: short stacking energy: -191.929 Base-Backbone interact. energy: -0.485 local terms energy: -177.960607 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.938 (S_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: 389 Temperature: 0.900000 Total energy: -900.386112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.386112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.611820 (E_RNA) where: Base-Base interactions energy: -642.691 where: short stacking energy: -262.199 Base-Backbone interact. energy: -1.085 local terms energy: -256.835974 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -64.043 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -840.338977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.338977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.667593 (E_RNA) where: Base-Base interactions energy: -586.380 where: short stacking energy: -254.044 Base-Backbone interact. energy: -0.479 local terms energy: -253.808899 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -70.734 Dist. restrs. and SS energy: 0.329 (S_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: -805.574465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.574465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.047931 (E_RNA) where: Base-Base interactions energy: -558.791 where: short stacking energy: -239.889 Base-Backbone interact. energy: 2.900 local terms energy: -250.156792 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -70.786 Dist. restrs. and SS energy: 0.473 (S_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: 389 Temperature: 1.050000 Total energy: -770.686452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.686452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.903399 (E_RNA) where: Base-Base interactions energy: -531.591 where: short stacking energy: -218.861 Base-Backbone interact. energy: 1.303 local terms energy: -240.615414 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: 0.217 (S_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: -777.640328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.640328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.530161 (E_RNA) where: Base-Base interactions energy: -528.136 where: short stacking energy: -215.484 Base-Backbone interact. energy: -0.835 local terms energy: -249.559645 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -58.524 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -731.943359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.943359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.830243 (E_RNA) where: Base-Base interactions energy: -502.433 where: short stacking energy: -219.428 Base-Backbone interact. energy: -0.258 local terms energy: -230.139528 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -707.881684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.881684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.570671 (E_RNA) where: Base-Base interactions energy: -490.532 where: short stacking energy: -208.593 Base-Backbone interact. energy: -1.149 local terms energy: -216.889258 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.689 (S_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: 389 Temperature: 1.250000 Total energy: -668.733694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.733694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.249745 (E_RNA) where: Base-Base interactions energy: -457.058 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.657 local terms energy: -211.534654 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.516 (S_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: 389 Temperature: 1.300000 Total energy: -660.022617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.022617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.584664 (E_RNA) where: Base-Base interactions energy: -461.897 where: short stacking energy: -191.869 Base-Backbone interact. energy: -0.946 local terms energy: -197.741423 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.562 (S_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: 389 Temperature: 1.350000 Total energy: -632.282207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.282207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.073255 (E_RNA) where: Base-Base interactions energy: -448.225 where: short stacking energy: -185.063 Base-Backbone interact. energy: 0.615 local terms energy: -185.462916 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -889.588145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.588145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.424227 (E_RNA) where: Base-Base interactions energy: -631.924 where: short stacking energy: -268.069 Base-Backbone interact. energy: 1.908 local terms energy: -260.408110 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -44.908 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -830.713103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.713103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.317898 (E_RNA) where: Base-Base interactions energy: -576.030 where: short stacking energy: -252.269 Base-Backbone interact. energy: 0.216 local terms energy: -255.504319 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -73.304 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -808.127202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.127202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.055173 (E_RNA) where: Base-Base interactions energy: -565.843 where: short stacking energy: -228.416 Base-Backbone interact. energy: -1.057 local terms energy: -242.154814 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -60.360 Dist. restrs. and SS energy: 0.928 (S_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: 390 Temperature: 1.050000 Total energy: -798.052765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.052765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.842607 (E_RNA) where: Base-Base interactions energy: -559.624 where: short stacking energy: -228.955 Base-Backbone interact. energy: -1.515 local terms energy: -237.703352 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -68.825 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -757.854454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.854454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.627207 (E_RNA) where: Base-Base interactions energy: -532.845 where: short stacking energy: -211.169 Base-Backbone interact. energy: -0.475 local terms energy: -225.307292 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -60.187 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -736.571040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.571040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.061152 (E_RNA) where: Base-Base interactions energy: -517.435 where: short stacking energy: -217.369 Base-Backbone interact. energy: 1.698 local terms energy: -221.324230 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -62.608 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -673.378093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.378093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.667067 (E_RNA) where: Base-Base interactions energy: -472.999 where: short stacking energy: -178.478 Base-Backbone interact. energy: -0.998 local terms energy: -199.670417 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.289 (S_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: 390 Temperature: 1.250000 Total energy: -682.310022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.310022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.065120 (E_RNA) where: Base-Base interactions energy: -470.867 where: short stacking energy: -193.257 Base-Backbone interact. energy: -1.398 local terms energy: -210.799737 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.755 (S_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: 390 Temperature: 1.300000 Total energy: -656.758839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.758839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.593503 (E_RNA) where: Base-Base interactions energy: -466.051 where: short stacking energy: -197.573 Base-Backbone interact. energy: 1.539 local terms energy: -193.082003 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.835 (S_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: 390 Temperature: 1.350000 Total energy: -627.437971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.437971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.098809 (E_RNA) where: Base-Base interactions energy: -455.386 where: short stacking energy: -178.576 Base-Backbone interact. energy: -1.373 local terms energy: -171.339737 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -893.284324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.284324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.736207 (E_RNA) where: Base-Base interactions energy: -642.037 where: short stacking energy: -249.536 Base-Backbone interact. energy: -1.132 local terms energy: -250.567300 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -836.630244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.630244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.179845 (E_RNA) where: Base-Base interactions energy: -583.780 where: short stacking energy: -254.717 Base-Backbone interact. energy: 0.401 local terms energy: -253.801649 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -76.417 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -805.135751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.135751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.354605 (E_RNA) where: Base-Base interactions energy: -560.000 where: short stacking energy: -243.670 Base-Backbone interact. energy: 0.227 local terms energy: -245.581299 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -68.783 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -779.655645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.655645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.217292 (E_RNA) where: Base-Base interactions energy: -533.810 where: short stacking energy: -215.543 Base-Backbone interact. energy: -0.987 local terms energy: -245.419864 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -65.771 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -746.736825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.736825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.644662 (E_RNA) where: Base-Base interactions energy: -523.674 where: short stacking energy: -217.533 Base-Backbone interact. energy: -1.101 local terms energy: -222.868748 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: 0.908 (S_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: 391 Temperature: 1.150000 Total energy: -727.005777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.005777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.608569 (E_RNA) where: Base-Base interactions energy: -521.331 where: short stacking energy: -219.949 Base-Backbone interact. energy: -0.137 local terms energy: -206.139765 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: 0.603 (S_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: -678.964174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.964174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.581861 (E_RNA) where: Base-Base interactions energy: -469.955 where: short stacking energy: -194.758 Base-Backbone interact. energy: -2.094 local terms energy: -208.533061 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 1.618 (S_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: 391 Temperature: 1.250000 Total energy: -712.693802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.693802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.208645 (E_RNA) where: Base-Base interactions energy: -494.556 where: short stacking energy: -183.800 Base-Backbone interact. energy: -0.647 local terms energy: -218.005978 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: 0.515 (S_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: 391 Temperature: 1.300000 Total energy: -686.139999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.139999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.968260 (E_RNA) where: Base-Base interactions energy: -483.743 where: short stacking energy: -202.095 Base-Backbone interact. energy: -0.782 local terms energy: -202.443006 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.828 (S_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: 391 Temperature: 1.350000 Total energy: -601.365383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.365383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.252380 (E_RNA) where: Base-Base interactions energy: -411.499 where: short stacking energy: -168.421 Base-Backbone interact. energy: 0.948 local terms energy: -191.701771 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.887 (S_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: 392 Temperature: 0.900000 Total energy: -895.101789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.101789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.687470 (E_RNA) where: Base-Base interactions energy: -641.511 where: short stacking energy: -253.462 Base-Backbone interact. energy: 0.801 local terms energy: -254.977359 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -846.505916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.505916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.981357 (E_RNA) where: Base-Base interactions energy: -575.303 where: short stacking energy: -253.059 Base-Backbone interact. energy: -0.814 local terms energy: -270.864446 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -72.270 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -819.072225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.072225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.453985 (E_RNA) where: Base-Base interactions energy: -569.871 where: short stacking energy: -245.488 Base-Backbone interact. energy: -1.490 local terms energy: -248.093678 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -70.808 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -777.601443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.601443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.891881 (E_RNA) where: Base-Base interactions energy: -535.518 where: short stacking energy: -237.488 Base-Backbone interact. energy: -0.636 local terms energy: -241.737994 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: 0.290 (S_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: 392 Temperature: 1.100000 Total energy: -770.760887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.760887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.215657 (E_RNA) where: Base-Base interactions energy: -539.105 where: short stacking energy: -230.387 Base-Backbone interact. energy: -1.045 local terms energy: -231.065203 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -740.520232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.520232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.855673 (E_RNA) where: Base-Base interactions energy: -531.310 where: short stacking energy: -218.629 Base-Backbone interact. energy: -0.654 local terms energy: -208.892312 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: 0.335 (S_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: -694.804540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.804540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.585159 (E_RNA) where: Base-Base interactions energy: -488.968 where: short stacking energy: -194.393 Base-Backbone interact. energy: -1.153 local terms energy: -205.463827 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.781 (S_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: 392 Temperature: 1.250000 Total energy: -646.746438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.746438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.308924 (E_RNA) where: Base-Base interactions energy: -458.213 where: short stacking energy: -182.522 Base-Backbone interact. energy: 7.053 local terms energy: -196.148836 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.562 (S_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: 392 Temperature: 1.300000 Total energy: -671.936027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.936027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.417560 (E_RNA) where: Base-Base interactions energy: -468.482 where: short stacking energy: -197.762 Base-Backbone interact. energy: -0.641 local terms energy: -203.293900 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -626.603863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.603863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.877193 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -199.201 Base-Backbone interact. energy: 1.900 local terms energy: -203.294058 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 3.273 (S_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: 393 Temperature: 0.900000 Total energy: -887.225739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.225739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.364443 (E_RNA) where: Base-Base interactions energy: -623.491 where: short stacking energy: -250.594 Base-Backbone interact. energy: -2.058 local terms energy: -262.815379 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -843.308957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.308957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.816265 (E_RNA) where: Base-Base interactions energy: -589.555 where: short stacking energy: -257.276 Base-Backbone interact. energy: -1.808 local terms energy: -252.453640 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -80.019 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -793.496782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.496782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.998929 (E_RNA) where: Base-Base interactions energy: -542.418 where: short stacking energy: -218.965 Base-Backbone interact. energy: 7.234 local terms energy: -258.815134 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. 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: -757.920384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.920384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.268974 (E_RNA) where: Base-Base interactions energy: -531.715 where: short stacking energy: -211.609 Base-Backbone interact. energy: 1.194 local terms energy: -227.747975 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -756.224215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.224215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.579133 (E_RNA) where: Base-Base interactions energy: -523.276 where: short stacking energy: -209.187 Base-Backbone interact. energy: -1.753 local terms energy: -231.550176 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -56.629 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -743.840522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.840522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.904933 (E_RNA) where: Base-Base interactions energy: -523.404 where: short stacking energy: -222.442 Base-Backbone interact. energy: -0.826 local terms energy: -220.674824 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -697.303798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.303798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.018929 (E_RNA) where: Base-Base interactions energy: -481.765 where: short stacking energy: -204.118 Base-Backbone interact. energy: 0.031 local terms energy: -216.285077 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 0.715 (S_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: 393 Temperature: 1.250000 Total energy: -673.708084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.708084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.379757 (E_RNA) where: Base-Base interactions energy: -492.470 where: short stacking energy: -199.855 Base-Backbone interact. energy: -1.069 local terms energy: -180.840692 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -672.863347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.863347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.383447 (E_RNA) where: Base-Base interactions energy: -450.228 where: short stacking energy: -183.901 Base-Backbone interact. energy: -1.354 local terms energy: -221.802046 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -637.617466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.617466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.566392 (E_RNA) where: Base-Base interactions energy: -444.242 where: short stacking energy: -175.226 Base-Backbone interact. energy: 1.637 local terms energy: -195.961897 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.949 (S_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: 394 Temperature: 0.900000 Total energy: -887.220820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.220820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.393939 (E_RNA) where: Base-Base interactions energy: -630.897 where: short stacking energy: -252.294 Base-Backbone interact. energy: 1.933 local terms energy: -258.430046 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -67.444 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -834.478717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.478717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.645085 (E_RNA) where: Base-Base interactions energy: -587.143 where: short stacking energy: -259.469 Base-Backbone interact. energy: -0.690 local terms energy: -246.812455 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -68.640 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -809.857962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.857962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.557934 (E_RNA) where: Base-Base interactions energy: -550.932 where: short stacking energy: -237.567 Base-Backbone interact. energy: 0.659 local terms energy: -260.284252 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -65.558 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. 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: -773.904742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.904742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.526164 (E_RNA) where: Base-Base interactions energy: -534.498 where: short stacking energy: -219.573 Base-Backbone interact. energy: -0.584 local terms energy: -239.444113 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -67.185 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -734.422238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.422238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.903708 (E_RNA) where: Base-Base interactions energy: -524.809 where: short stacking energy: -217.765 Base-Backbone interact. energy: 0.034 local terms energy: -210.129602 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 0.481 (S_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: 394 Temperature: 1.150000 Total energy: -727.883882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.883882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.343406 (E_RNA) where: Base-Base interactions energy: -503.745 where: short stacking energy: -211.595 Base-Backbone interact. energy: -3.230 local terms energy: -221.368280 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -54.929 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -708.312669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.312669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.188035 (E_RNA) where: Base-Base interactions energy: -504.986 where: short stacking energy: -211.544 Base-Backbone interact. energy: -0.525 local terms energy: -203.676120 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 0.875 (S_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: 394 Temperature: 1.250000 Total energy: -707.414686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.414686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.269543 (E_RNA) where: Base-Base interactions energy: -492.485 where: short stacking energy: -197.551 Base-Backbone interact. energy: -1.386 local terms energy: -216.398961 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -665.109079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.109079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.178719 (E_RNA) where: Base-Base interactions energy: -458.662 where: short stacking energy: -181.619 Base-Backbone interact. energy: -2.053 local terms energy: -205.462882 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -638.065603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.065603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.642491 (E_RNA) where: Base-Base interactions energy: -458.253 where: short stacking energy: -190.561 Base-Backbone interact. energy: -0.935 local terms energy: -180.454055 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 1.577 (S_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: 395 Temperature: 0.900000 Total energy: -874.736389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.736389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.262742 (E_RNA) where: Base-Base interactions energy: -612.504 where: short stacking energy: -254.358 Base-Backbone interact. energy: 1.670 local terms energy: -264.428449 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -814.215908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.215908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.586193 (E_RNA) where: Base-Base interactions energy: -564.989 where: short stacking energy: -238.374 Base-Backbone interact. energy: -1.410 local terms energy: -248.186790 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -810.091524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.091524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.261621 (E_RNA) where: Base-Base interactions energy: -548.321 where: short stacking energy: -247.740 Base-Backbone interact. energy: -1.847 local terms energy: -260.094141 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -74.174 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -756.319791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.319791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.698179 (E_RNA) where: Base-Base interactions energy: -530.393 where: short stacking energy: -220.050 Base-Backbone interact. energy: -1.160 local terms energy: -225.145803 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -61.978 Dist. restrs. and SS energy: 0.378 (S_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: 395 Temperature: 1.100000 Total energy: -767.993982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.993982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.954663 (E_RNA) where: Base-Base interactions energy: -525.175 where: short stacking energy: -217.946 Base-Backbone interact. energy: 2.301 local terms energy: -246.081344 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -66.400 Dist. restrs. and SS energy: 0.961 (S_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: 395 Temperature: 1.150000 Total energy: -730.317502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.317502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.474084 (E_RNA) where: Base-Base interactions energy: -509.521 where: short stacking energy: -202.483 Base-Backbone interact. energy: 2.287 local terms energy: -223.240776 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.157 (S_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: 395 Temperature: 1.200000 Total energy: -729.723280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.723280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.141675 (E_RNA) where: Base-Base interactions energy: -515.039 where: short stacking energy: -203.226 Base-Backbone interact. energy: -2.402 local terms energy: -212.701462 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.418 (S_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: 395 Temperature: 1.250000 Total energy: -689.053089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.053089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.392507 (E_RNA) where: Base-Base interactions energy: -482.386 where: short stacking energy: -202.013 Base-Backbone interact. energy: 0.106 local terms energy: -207.112661 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: 0.339 (S_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: 395 Temperature: 1.300000 Total energy: -672.100670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.100670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.071339 (E_RNA) where: Base-Base interactions energy: -462.945 where: short stacking energy: -193.830 Base-Backbone interact. energy: -1.311 local terms energy: -208.815462 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -616.940396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.940396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.723551 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -178.224 Base-Backbone interact. energy: 0.132 local terms energy: -182.225413 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.783 (S_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: 396 Temperature: 0.900000 Total energy: -880.292806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.292806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.099135 (E_RNA) where: Base-Base interactions energy: -628.767 where: short stacking energy: -258.927 Base-Backbone interact. energy: -0.735 local terms energy: -251.596434 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -69.686 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -831.151239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.151239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.468952 (E_RNA) where: Base-Base interactions energy: -588.697 where: short stacking energy: -257.500 Base-Backbone interact. energy: -1.076 local terms energy: -241.695678 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -64.740 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -785.399479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.399479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.266354 (E_RNA) where: Base-Base interactions energy: -540.126 where: short stacking energy: -238.165 Base-Backbone interact. energy: 1.960 local terms energy: -248.100517 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -767.133055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.133055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.591474 (E_RNA) where: Base-Base interactions energy: -531.510 where: short stacking energy: -227.054 Base-Backbone interact. energy: -1.456 local terms energy: -234.625395 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -58.351 Dist. restrs. and SS energy: 0.458 (S_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: 396 Temperature: 1.100000 Total energy: -772.413334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.413334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.853965 (E_RNA) where: Base-Base interactions energy: -551.752 where: short stacking energy: -223.410 Base-Backbone interact. energy: -0.127 local terms energy: -220.974959 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -60.268 Dist. restrs. and SS energy: 0.441 (S_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: 396 Temperature: 1.150000 Total energy: -740.340918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.340918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.830623 (E_RNA) where: Base-Base interactions energy: -517.265 where: short stacking energy: -215.365 Base-Backbone interact. energy: -0.883 local terms energy: -222.682642 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -703.129299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.129299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.321496 (E_RNA) where: Base-Base interactions energy: -477.390 where: short stacking energy: -205.417 Base-Backbone interact. energy: -0.528 local terms energy: -225.403451 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -658.657299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.657299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.554530 (E_RNA) where: Base-Base interactions energy: -461.290 where: short stacking energy: -197.975 Base-Backbone interact. energy: -0.141 local terms energy: -198.123433 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -655.928507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.928507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.428980 (E_RNA) where: Base-Base interactions energy: -453.981 where: short stacking energy: -181.322 Base-Backbone interact. energy: -0.971 local terms energy: -201.476298 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.500 (S_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: 396 Temperature: 1.350000 Total energy: -631.416943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.416943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.256050 (E_RNA) where: Base-Base interactions energy: -436.216 where: short stacking energy: -164.367 Base-Backbone interact. energy: 2.812 local terms energy: -198.852386 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.839 (S_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: 397 Temperature: 0.900000 Total energy: -888.717533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.717533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.842275 (E_RNA) where: Base-Base interactions energy: -627.075 where: short stacking energy: -251.577 Base-Backbone interact. energy: 1.703 local terms energy: -263.470007 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -69.355 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -825.058021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.058021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.656614 (E_RNA) where: Base-Base interactions energy: -585.181 where: short stacking energy: -246.867 Base-Backbone interact. energy: -0.656 local terms energy: -239.819890 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -62.167 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -790.885153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.885153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.346083 (E_RNA) where: Base-Base interactions energy: -553.420 where: short stacking energy: -239.082 Base-Backbone interact. energy: -0.684 local terms energy: -237.242807 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -65.795 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -797.463688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.463688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.409268 (E_RNA) where: Base-Base interactions energy: -554.129 where: short stacking energy: -230.288 Base-Backbone interact. energy: 1.413 local terms energy: -245.694046 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -748.742770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.742770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.995295 (E_RNA) where: Base-Base interactions energy: -522.597 where: short stacking energy: -209.321 Base-Backbone interact. energy: -0.964 local terms energy: -225.434201 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -744.610681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.610681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.535720 (E_RNA) where: Base-Base interactions energy: -519.997 where: short stacking energy: -234.510 Base-Backbone interact. energy: 2.490 local terms energy: -228.029205 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: 0.925 (S_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: 397 Temperature: 1.200000 Total energy: -720.641137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.641137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.215294 (E_RNA) where: Base-Base interactions energy: -503.926 where: short stacking energy: -218.540 Base-Backbone interact. energy: -1.275 local terms energy: -216.014866 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: 0.574 (S_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: -696.529459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.529459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.946861 (E_RNA) where: Base-Base interactions energy: -477.525 where: short stacking energy: -195.544 Base-Backbone interact. energy: -0.721 local terms energy: -218.701779 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -641.398466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.398466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.672713 (E_RNA) where: Base-Base interactions energy: -447.442 where: short stacking energy: -183.733 Base-Backbone interact. energy: -0.094 local terms energy: -198.136286 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 4.274 (S_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: 397 Temperature: 1.350000 Total energy: -594.383402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.383402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.679089 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.674 local terms energy: -163.951985 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 1.296 (S_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: 398 Temperature: 0.900000 Total energy: -896.006789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.006789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.431502 (E_RNA) where: Base-Base interactions energy: -632.774 where: short stacking energy: -254.517 Base-Backbone interact. energy: -0.596 local terms energy: -263.061435 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -838.662478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.662478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.929381 (E_RNA) where: Base-Base interactions energy: -592.102 where: short stacking energy: -249.016 Base-Backbone interact. energy: -0.634 local terms energy: -246.192631 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -64.254 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -812.888311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.888311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.659934 (E_RNA) where: Base-Base interactions energy: -575.477 where: short stacking energy: -234.655 Base-Backbone interact. energy: -0.390 local terms energy: -237.792869 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: 0.772 (S_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: 398 Temperature: 1.050000 Total energy: -769.997222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.997222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.676904 (E_RNA) where: Base-Base interactions energy: -513.715 where: short stacking energy: -230.072 Base-Backbone interact. energy: -0.772 local terms energy: -256.190640 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -68.560 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -770.356686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.356686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.687856 (E_RNA) where: Base-Base interactions energy: -537.703 where: short stacking energy: -213.883 Base-Backbone interact. energy: -0.870 local terms energy: -232.114527 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -63.260 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -744.590528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.590528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.955615 (E_RNA) where: Base-Base interactions energy: -515.775 where: short stacking energy: -203.357 Base-Backbone interact. energy: -1.710 local terms energy: -228.470619 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -707.199477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.199477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.480652 (E_RNA) where: Base-Base interactions energy: -490.373 where: short stacking energy: -207.682 Base-Backbone interact. energy: 0.147 local terms energy: -217.254791 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 0.281 (S_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: 398 Temperature: 1.250000 Total energy: -690.814522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.814522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.129303 (E_RNA) where: Base-Base interactions energy: -471.056 where: short stacking energy: -182.674 Base-Backbone interact. energy: -2.528 local terms energy: -218.544409 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -631.815780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.815780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.482758 (E_RNA) where: Base-Base interactions energy: -447.493 where: short stacking energy: -177.247 Base-Backbone interact. energy: -0.859 local terms energy: -184.131042 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.667 (S_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: 398 Temperature: 1.350000 Total energy: -619.987828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.987828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.640835 (E_RNA) where: Base-Base interactions energy: -441.500 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.667 local terms energy: -178.474619 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.653 (S_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: 399 Temperature: 0.900000 Total energy: -883.089984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.089984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.054208 (E_RNA) where: Base-Base interactions energy: -627.995 where: short stacking energy: -259.598 Base-Backbone interact. energy: -0.803 local terms energy: -255.255460 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -70.919 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -834.001373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.001373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.433300 (E_RNA) where: Base-Base interactions energy: -576.457 where: short stacking energy: -245.339 Base-Backbone interact. energy: -0.700 local terms energy: -257.276019 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -814.771389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.771389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.318695 (E_RNA) where: Base-Base interactions energy: -575.123 where: short stacking energy: -253.694 Base-Backbone interact. energy: 1.205 local terms energy: -241.400280 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -70.499 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -790.739787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.739787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.423693 (E_RNA) where: Base-Base interactions energy: -563.433 where: short stacking energy: -248.494 Base-Backbone interact. energy: -0.709 local terms energy: -227.282214 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: 0.684 (S_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: 399 Temperature: 1.100000 Total energy: -762.721928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.721928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.216734 (E_RNA) where: Base-Base interactions energy: -515.958 where: short stacking energy: -208.299 Base-Backbone interact. energy: 0.111 local terms energy: -248.370252 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -71.599 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -734.225957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.225957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.555910 (E_RNA) where: Base-Base interactions energy: -513.240 where: short stacking energy: -215.240 Base-Backbone interact. energy: 2.128 local terms energy: -223.443326 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -713.581778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.581778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.379388 (E_RNA) where: Base-Base interactions energy: -516.927 where: short stacking energy: -198.232 Base-Backbone interact. energy: -1.576 local terms energy: -195.876253 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.798 (S_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: 399 Temperature: 1.250000 Total energy: -675.377239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.377239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.721883 (E_RNA) where: Base-Base interactions energy: -463.288 where: short stacking energy: -196.851 Base-Backbone interact. energy: -0.852 local terms energy: -211.581499 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -668.614894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.614894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.696201 (E_RNA) where: Base-Base interactions energy: -464.324 where: short stacking energy: -188.789 Base-Backbone interact. energy: 0.002 local terms energy: -205.375108 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 1.081 (S_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: 399 Temperature: 1.350000 Total energy: -591.233198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.233198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.247199 (E_RNA) where: Base-Base interactions energy: -404.579 where: short stacking energy: -157.897 Base-Backbone interact. energy: -1.130 local terms energy: -186.538546 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 1.014 (S_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: 400 Temperature: 0.900000 Total energy: -875.848571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.848571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.154171 (E_RNA) where: Base-Base interactions energy: -638.296 where: short stacking energy: -241.250 Base-Backbone interact. energy: -0.561 local terms energy: -238.297621 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -69.824 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -836.367809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.367809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.731169 (E_RNA) where: Base-Base interactions energy: -582.971 where: short stacking energy: -250.545 Base-Backbone interact. energy: -0.051 local terms energy: -253.709552 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -71.031 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. 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: -822.608010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.608010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.848633 (E_RNA) where: Base-Base interactions energy: -574.429 where: short stacking energy: -251.291 Base-Backbone interact. energy: 0.585 local terms energy: -249.005167 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -69.644 Dist. restrs. and SS energy: 0.241 (S_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: 400 Temperature: 1.050000 Total energy: -799.198172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.198172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.433622 (E_RNA) where: Base-Base interactions energy: -563.608 where: short stacking energy: -229.137 Base-Backbone interact. energy: -1.398 local terms energy: -234.428221 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -60.655 Dist. restrs. and SS energy: 0.235 (S_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: 400 Temperature: 1.100000 Total energy: -752.922837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.922837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.641568 (E_RNA) where: Base-Base interactions energy: -524.220 where: short stacking energy: -203.497 Base-Backbone interact. energy: -0.838 local terms energy: -228.582931 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -57.134 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -746.175585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.175585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.505725 (E_RNA) where: Base-Base interactions energy: -512.389 where: short stacking energy: -211.918 Base-Backbone interact. energy: -0.483 local terms energy: -233.634073 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -692.190602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.190602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.515951 (E_RNA) where: Base-Base interactions energy: -480.954 where: short stacking energy: -202.253 Base-Backbone interact. energy: 0.204 local terms energy: -211.766117 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: 0.325 (S_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: -686.765917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.765917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.836193 (E_RNA) where: Base-Base interactions energy: -466.974 where: short stacking energy: -190.509 Base-Backbone interact. energy: -0.436 local terms energy: -220.426606 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 1.070 (S_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: 400 Temperature: 1.300000 Total energy: -647.773544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.773544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.011089 (E_RNA) where: Base-Base interactions energy: -445.973 where: short stacking energy: -189.755 Base-Backbone interact. energy: 1.937 local terms energy: -207.975106 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -640.529391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.529391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.740442 (E_RNA) where: Base-Base interactions energy: -449.944 where: short stacking energy: -180.037 Base-Backbone interact. energy: 1.378 local terms energy: -193.174699 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 1.211 (S_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: 401 Temperature: 0.900000 Total energy: -896.245836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.245836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.667585 (E_RNA) where: Base-Base interactions energy: -645.830 where: short stacking energy: -255.077 Base-Backbone interact. energy: -1.293 local terms energy: -249.544503 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -66.836 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -835.901443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.901443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.325085 (E_RNA) where: Base-Base interactions energy: -581.064 where: short stacking energy: -234.760 Base-Backbone interact. energy: -1.933 local terms energy: -253.327856 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -66.031 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. 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: -815.190365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.190365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.338855 (E_RNA) where: Base-Base interactions energy: -547.313 where: short stacking energy: -239.837 Base-Backbone interact. energy: -2.000 local terms energy: -266.026357 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -71.691 Dist. restrs. and SS energy: 0.148 (S_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: 401 Temperature: 1.050000 Total energy: -807.263590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.263590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.043398 (E_RNA) where: Base-Base interactions energy: -571.541 where: short stacking energy: -239.563 Base-Backbone interact. energy: -1.274 local terms energy: -235.227964 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -63.511 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -751.233152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.233152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.652623 (E_RNA) where: Base-Base interactions energy: -536.741 where: short stacking energy: -218.928 Base-Backbone interact. energy: 0.693 local terms energy: -215.604510 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -746.779820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.779820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.183145 (E_RNA) where: Base-Base interactions energy: -527.667 where: short stacking energy: -212.931 Base-Backbone interact. energy: 0.299 local terms energy: -219.816091 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -62.051 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -706.639392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.639392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.708094 (E_RNA) where: Base-Base interactions energy: -482.476 where: short stacking energy: -194.310 Base-Backbone interact. energy: -0.590 local terms energy: -224.642093 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -56.234 Dist. restrs. and SS energy: 1.069 (S_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: -681.218073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.218073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.716909 (E_RNA) where: Base-Base interactions energy: -466.717 where: short stacking energy: -200.290 Base-Backbone interact. energy: -0.595 local terms energy: -214.404770 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 0.499 (S_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: 401 Temperature: 1.300000 Total energy: -680.665871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.665871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.229017 (E_RNA) where: Base-Base interactions energy: -470.304 where: short stacking energy: -187.133 Base-Backbone interact. energy: 0.207 local terms energy: -211.132595 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -637.155410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.155410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.559900 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -197.961 Base-Backbone interact. energy: -0.632 local terms energy: -192.221248 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.404 (S_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: 402 Temperature: 0.900000 Total energy: -889.735855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.735855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.277167 (E_RNA) where: Base-Base interactions energy: -630.448 where: short stacking energy: -261.115 Base-Backbone interact. energy: -1.152 local terms energy: -258.677146 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -66.118 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -856.655226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.655226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.869346 (E_RNA) where: Base-Base interactions energy: -580.333 where: short stacking energy: -232.007 Base-Backbone interact. energy: -1.491 local terms energy: -275.045453 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -57.658 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -74.347 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -801.036461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.036461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.329351 (E_RNA) where: Base-Base interactions energy: -554.382 where: short stacking energy: -237.527 Base-Backbone interact. energy: -1.225 local terms energy: -245.722226 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -774.905534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.905534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.397696 (E_RNA) where: Base-Base interactions energy: -532.296 where: short stacking energy: -206.134 Base-Backbone interact. energy: 1.920 local terms energy: -245.021524 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -741.859534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.859534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.636252 (E_RNA) where: Base-Base interactions energy: -511.779 where: short stacking energy: -233.421 Base-Backbone interact. energy: -0.637 local terms energy: -230.220280 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -753.952171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.952171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.234223 (E_RNA) where: Base-Base interactions energy: -504.727 where: short stacking energy: -223.170 Base-Backbone interact. energy: -1.289 local terms energy: -249.217823 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -64.605 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -707.459843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.459843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.187179 (E_RNA) where: Base-Base interactions energy: -487.667 where: short stacking energy: -192.123 Base-Backbone interact. energy: 0.299 local terms energy: -220.819140 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.727 (S_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: 402 Temperature: 1.250000 Total energy: -675.276521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.276521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.218775 (E_RNA) where: Base-Base interactions energy: -491.941 where: short stacking energy: -202.135 Base-Backbone interact. energy: -1.716 local terms energy: -182.561318 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -657.286699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.286699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.238650 (E_RNA) where: Base-Base interactions energy: -464.455 where: short stacking energy: -196.260 Base-Backbone interact. energy: 0.569 local terms energy: -195.353148 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -626.422451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.422451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.815044 (E_RNA) where: Base-Base interactions energy: -439.205 where: short stacking energy: -176.378 Base-Backbone interact. energy: -1.421 local terms energy: -186.188619 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.393 (S_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: 403 Temperature: 0.900000 Total energy: -878.454217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.454217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.754453 (E_RNA) where: Base-Base interactions energy: -616.334 where: short stacking energy: -254.222 Base-Backbone interact. energy: -0.736 local terms energy: -261.684452 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -848.658473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.658473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.150612 (E_RNA) where: Base-Base interactions energy: -593.498 where: short stacking energy: -247.822 Base-Backbone interact. energy: 1.894 local terms energy: -257.546682 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -73.849 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -809.446867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.446867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.240537 (E_RNA) where: Base-Base interactions energy: -563.743 where: short stacking energy: -233.257 Base-Backbone interact. energy: -0.864 local terms energy: -245.633681 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -778.986099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.986099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.862345 (E_RNA) where: Base-Base interactions energy: -544.357 where: short stacking energy: -210.239 Base-Backbone interact. energy: -5.002 local terms energy: -230.503340 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -60.547 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -758.753067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.753067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.852018 (E_RNA) where: Base-Base interactions energy: -526.842 where: short stacking energy: -222.970 Base-Backbone interact. energy: -0.824 local terms energy: -232.185636 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -724.918565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.918565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.842136 (E_RNA) where: Base-Base interactions energy: -501.511 where: short stacking energy: -203.680 Base-Backbone interact. energy: -1.329 local terms energy: -223.001758 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -701.251303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.251303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.769432 (E_RNA) where: Base-Base interactions energy: -492.641 where: short stacking energy: -189.288 Base-Backbone interact. energy: -3.267 local terms energy: -205.861400 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -644.378973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.378973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.934721 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -186.738 Base-Backbone interact. energy: -0.941 local terms energy: -210.254726 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 1.556 (S_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: 403 Temperature: 1.300000 Total energy: -663.248939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.248939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.616272 (E_RNA) where: Base-Base interactions energy: -466.930 where: short stacking energy: -185.398 Base-Backbone interact. energy: 0.274 local terms energy: -196.960691 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -646.950221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.950221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.526525 (E_RNA) where: Base-Base interactions energy: -454.308 where: short stacking energy: -194.508 Base-Backbone interact. energy: 1.372 local terms energy: -198.590776 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -856.311500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.311500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.601506 (E_RNA) where: Base-Base interactions energy: -605.552 where: short stacking energy: -226.919 Base-Backbone interact. energy: 1.596 local terms energy: -252.645500 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -62.674 Dist. restrs. and SS energy: 0.290 (S_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: 404 Temperature: 0.950000 Total energy: -862.624223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.624223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.255119 (E_RNA) where: Base-Base interactions energy: -607.254 where: short stacking energy: -236.574 Base-Backbone interact. energy: -1.499 local terms energy: -254.502013 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -809.147264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.147264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.317579 (E_RNA) where: Base-Base interactions energy: -557.427 where: short stacking energy: -236.955 Base-Backbone interact. energy: 0.211 local terms energy: -252.102211 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -65.124 Dist. restrs. and SS energy: 0.170 (S_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: 404 Temperature: 1.050000 Total energy: -799.455087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.455087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.616354 (E_RNA) where: Base-Base interactions energy: -556.518 where: short stacking energy: -222.476 Base-Backbone interact. energy: -2.479 local terms energy: -240.619238 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -66.671 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -767.996952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.996952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.865755 (E_RNA) where: Base-Base interactions energy: -528.874 where: short stacking energy: -222.249 Base-Backbone interact. energy: -0.852 local terms energy: -240.139819 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -61.728 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -744.434130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.434130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.699414 (E_RNA) where: Base-Base interactions energy: -516.504 where: short stacking energy: -221.822 Base-Backbone interact. energy: -2.749 local terms energy: -225.445786 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -59.398 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -706.292308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.292308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.015732 (E_RNA) where: Base-Base interactions energy: -497.450 where: short stacking energy: -208.160 Base-Backbone interact. energy: -0.457 local terms energy: -209.108486 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -691.026567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.026567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.228288 (E_RNA) where: Base-Base interactions energy: -494.904 where: short stacking energy: -202.437 Base-Backbone interact. energy: 1.197 local terms energy: -198.521583 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 1.202 (S_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: 404 Temperature: 1.300000 Total energy: -622.862741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.862741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.679474 (E_RNA) where: Base-Base interactions energy: -444.548 where: short stacking energy: -178.011 Base-Backbone interact. energy: -0.235 local terms energy: -178.896248 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.817 (S_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: 404 Temperature: 1.350000 Total energy: -642.396720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.396720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.425115 (E_RNA) where: Base-Base interactions energy: -450.472 where: short stacking energy: -184.386 Base-Backbone interact. energy: -0.406 local terms energy: -192.546627 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -856.309995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.309995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.849522 (E_RNA) where: Base-Base interactions energy: -591.762 where: short stacking energy: -259.501 Base-Backbone interact. energy: -0.966 local terms energy: -264.121191 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -72.751 Dist. restrs. and SS energy: 0.540 (S_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: 405 Temperature: 0.950000 Total energy: -857.397769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.397769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.627088 (E_RNA) where: Base-Base interactions energy: -619.004 where: short stacking energy: -241.991 Base-Backbone interact. energy: -0.589 local terms energy: -238.034961 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -811.819632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.819632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.141360 (E_RNA) where: Base-Base interactions energy: -573.829 where: short stacking energy: -237.544 Base-Backbone interact. energy: -0.764 local terms energy: -237.548602 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -68.913 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -788.895723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.895723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.370867 (E_RNA) where: Base-Base interactions energy: -538.262 where: short stacking energy: -218.682 Base-Backbone interact. energy: 0.534 local terms energy: -251.642853 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -63.621 Dist. restrs. and SS energy: 0.475 (S_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: 405 Temperature: 1.100000 Total energy: -775.213539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.213539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.342427 (E_RNA) where: Base-Base interactions energy: -530.166 where: short stacking energy: -221.639 Base-Backbone interact. energy: -2.043 local terms energy: -244.133673 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -69.768 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -732.521358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.521358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.282671 (E_RNA) where: Base-Base interactions energy: -522.184 where: short stacking energy: -220.979 Base-Backbone interact. energy: -0.937 local terms energy: -210.162121 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -59.657 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -690.915661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.915661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.739108 (E_RNA) where: Base-Base interactions energy: -471.693 where: short stacking energy: -201.862 Base-Backbone interact. energy: -0.858 local terms energy: -219.187527 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -661.628630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.628630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.308024 (E_RNA) where: Base-Base interactions energy: -463.131 where: short stacking energy: -185.930 Base-Backbone interact. energy: -1.188 local terms energy: -197.989008 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.679 (S_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: 405 Temperature: 1.300000 Total energy: -655.509096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.509096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.967519 (E_RNA) where: Base-Base interactions energy: -444.942 where: short stacking energy: -181.980 Base-Backbone interact. energy: -0.225 local terms energy: -211.800280 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 1.458 (S_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: 405 Temperature: 1.350000 Total energy: -619.193796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.193796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.717531 (E_RNA) where: Base-Base interactions energy: -438.584 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.335 local terms energy: -183.798189 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 3.524 (S_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: 406 Temperature: 0.900000 Total energy: -888.674470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.674470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.905104 (E_RNA) where: Base-Base interactions energy: -633.498 where: short stacking energy: -251.122 Base-Backbone interact. energy: -0.390 local terms energy: -255.016933 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -64.693 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -835.942249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.942249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.646136 (E_RNA) where: Base-Base interactions energy: -584.746 where: short stacking energy: -258.191 Base-Backbone interact. energy: -0.640 local terms energy: -251.260485 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -69.096 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -817.623048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.623048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.743985 (E_RNA) where: Base-Base interactions energy: -563.737 where: short stacking energy: -228.728 Base-Backbone interact. energy: -1.523 local terms energy: -252.483801 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -65.613 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -801.394903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.394903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.243537 (E_RNA) where: Base-Base interactions energy: -570.480 where: short stacking energy: -233.267 Base-Backbone interact. energy: 0.386 local terms energy: -232.149865 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -60.059 Dist. restrs. and SS energy: 0.849 (S_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: 406 Temperature: 1.100000 Total energy: -737.801739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.801739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.539912 (E_RNA) where: Base-Base interactions energy: -511.935 where: short stacking energy: -207.958 Base-Backbone interact. energy: -0.630 local terms energy: -225.975478 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -750.126353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.126353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.953178 (E_RNA) where: Base-Base interactions energy: -544.852 where: short stacking energy: -226.590 Base-Backbone interact. energy: 0.295 local terms energy: -206.395799 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -695.117131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.117131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.811365 (E_RNA) where: Base-Base interactions energy: -481.632 where: short stacking energy: -201.828 Base-Backbone interact. energy: -1.922 local terms energy: -212.257864 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -711.447002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.447002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.941686 (E_RNA) where: Base-Base interactions energy: -487.223 where: short stacking energy: -211.735 Base-Backbone interact. energy: -0.427 local terms energy: -224.291707 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -59.183 Dist. restrs. and SS energy: 0.495 (S_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: 406 Temperature: 1.300000 Total energy: -670.952500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.952500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.154287 (E_RNA) where: Base-Base interactions energy: -469.128 where: short stacking energy: -204.199 Base-Backbone interact. energy: -1.545 local terms energy: -201.481070 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -608.871340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.871340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.538433 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -169.804 Base-Backbone interact. energy: -1.238 local terms energy: -187.016039 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 4.667 (S_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: 407 Temperature: 0.900000 Total energy: -849.548701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.548701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.741775 (E_RNA) where: Base-Base interactions energy: -607.676 where: short stacking energy: -243.993 Base-Backbone interact. energy: 0.264 local terms energy: -242.328912 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -57.348 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -849.980998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.980998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.604275 (E_RNA) where: Base-Base interactions energy: -592.466 where: short stacking energy: -241.999 Base-Backbone interact. energy: 0.316 local terms energy: -258.453704 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -70.461 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -811.057308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.057308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.420286 (E_RNA) where: Base-Base interactions energy: -553.301 where: short stacking energy: -220.299 Base-Backbone interact. energy: 0.464 local terms energy: -258.583361 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -61.948 Dist. restrs. and SS energy: 0.363 (S_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: 407 Temperature: 1.050000 Total energy: -793.993985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.993985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.591840 (E_RNA) where: Base-Base interactions energy: -562.361 where: short stacking energy: -231.444 Base-Backbone interact. energy: -2.989 local terms energy: -229.242484 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -63.730 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -764.963685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.963685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.310900 (E_RNA) where: Base-Base interactions energy: -542.327 where: short stacking energy: -223.713 Base-Backbone interact. energy: -0.565 local terms energy: -222.418470 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -57.251 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -733.585260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.585260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.066182 (E_RNA) where: Base-Base interactions energy: -520.942 where: short stacking energy: -219.195 Base-Backbone interact. energy: 3.932 local terms energy: -217.056107 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -62.559 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -694.769601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.769601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.278819 (E_RNA) where: Base-Base interactions energy: -473.729 where: short stacking energy: -204.591 Base-Backbone interact. energy: 0.124 local terms energy: -221.673067 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -54.308 Dist. restrs. and SS energy: 0.509 (S_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: 407 Temperature: 1.250000 Total energy: -680.735406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.735406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.525492 (E_RNA) where: Base-Base interactions energy: -476.112 where: short stacking energy: -192.411 Base-Backbone interact. energy: 0.445 local terms energy: -205.857834 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -672.136979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.136979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.465860 (E_RNA) where: Base-Base interactions energy: -463.487 where: short stacking energy: -194.284 Base-Backbone interact. energy: -1.546 local terms energy: -207.433439 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -602.550934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.550934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.628910 (E_RNA) where: Base-Base interactions energy: -426.524 where: short stacking energy: -179.143 Base-Backbone interact. energy: -0.973 local terms energy: -177.131548 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -859.647912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.647912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.024373 (E_RNA) where: Base-Base interactions energy: -600.306 where: short stacking energy: -258.314 Base-Backbone interact. energy: -1.429 local terms energy: -258.290006 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -70.837 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -840.010332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.010332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.104562 (E_RNA) where: Base-Base interactions energy: -610.006 where: short stacking energy: -239.380 Base-Backbone interact. energy: 0.152 local terms energy: -230.250256 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -68.001 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -814.052853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.052853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.791594 (E_RNA) where: Base-Base interactions energy: -572.370 where: short stacking energy: -247.895 Base-Backbone interact. energy: -0.362 local terms energy: -242.059415 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -70.610 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -759.586439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.586439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.169835 (E_RNA) where: Base-Base interactions energy: -531.658 where: short stacking energy: -216.864 Base-Backbone interact. energy: -0.866 local terms energy: -227.645507 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -781.914004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.914004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.845562 (E_RNA) where: Base-Base interactions energy: -556.862 where: short stacking energy: -222.568 Base-Backbone interact. energy: -0.203 local terms energy: -225.781510 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: 0.932 (S_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: 408 Temperature: 1.150000 Total energy: -735.609351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.609351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.052606 (E_RNA) where: Base-Base interactions energy: -521.011 where: short stacking energy: -212.102 Base-Backbone interact. energy: -0.292 local terms energy: -214.749454 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.443 (S_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: 408 Temperature: 1.200000 Total energy: -703.193205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.193205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.341470 (E_RNA) where: Base-Base interactions energy: -490.618 where: short stacking energy: -203.039 Base-Backbone interact. energy: -1.674 local terms energy: -213.049642 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -56.721 Dist. restrs. and SS energy: 2.148 (S_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: -679.249597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.249597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.576883 (E_RNA) where: Base-Base interactions energy: -483.793 where: short stacking energy: -202.192 Base-Backbone interact. energy: -0.354 local terms energy: -195.430516 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.327 (S_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: 408 Temperature: 1.300000 Total energy: -649.406810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.406810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.844871 (E_RNA) where: Base-Base interactions energy: -445.071 where: short stacking energy: -181.359 Base-Backbone interact. energy: -0.978 local terms energy: -205.796173 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -636.554139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.554139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.957372 (E_RNA) where: Base-Base interactions energy: -448.867 where: short stacking energy: -183.987 Base-Backbone interact. energy: -1.174 local terms energy: -186.916442 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -866.455401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.455401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.664860 (E_RNA) where: Base-Base interactions energy: -603.904 where: short stacking energy: -257.569 Base-Backbone interact. energy: -0.716 local terms energy: -262.044416 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -75.748 Dist. restrs. and SS energy: 0.209 (S_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: 409 Temperature: 0.950000 Total energy: -860.669569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.669569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.855383 (E_RNA) where: Base-Base interactions energy: -605.743 where: short stacking energy: -260.347 Base-Backbone interact. energy: 1.202 local terms energy: -256.314163 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -73.227 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -792.241868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.241868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.673134 (E_RNA) where: Base-Base interactions energy: -550.183 where: short stacking energy: -227.665 Base-Backbone interact. energy: -0.619 local terms energy: -241.871933 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -68.942 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -790.790077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.790077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.197758 (E_RNA) where: Base-Base interactions energy: -580.758 where: short stacking energy: -215.961 Base-Backbone interact. energy: -0.763 local terms energy: -209.675985 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -57.346 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -774.975231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.975231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.384883 (E_RNA) where: Base-Base interactions energy: -555.855 where: short stacking energy: -220.010 Base-Backbone interact. energy: 5.816 local terms energy: -225.345777 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: 0.410 (S_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: 409 Temperature: 1.150000 Total energy: -733.575313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.575313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.026538 (E_RNA) where: Base-Base interactions energy: -509.781 where: short stacking energy: -209.071 Base-Backbone interact. energy: 1.836 local terms energy: -226.081003 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 0.451 (S_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: 409 Temperature: 1.200000 Total energy: -720.058277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.058277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.749253 (E_RNA) where: Base-Base interactions energy: -500.743 where: short stacking energy: -210.593 Base-Backbone interact. energy: -0.615 local terms energy: -219.390543 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -54.419 Dist. restrs. and SS energy: 0.691 (S_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: -679.957183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.957183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.671349 (E_RNA) where: Base-Base interactions energy: -484.418 where: short stacking energy: -205.982 Base-Backbone interact. energy: -1.091 local terms energy: -195.162313 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -55.224 Dist. restrs. and SS energy: 0.714 (S_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: 409 Temperature: 1.300000 Total energy: -622.449513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.449513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.394634 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.020 local terms energy: -197.739647 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -635.897649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.897649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.905241 (E_RNA) where: Base-Base interactions energy: -453.304 where: short stacking energy: -189.603 Base-Backbone interact. energy: 0.199 local terms energy: -183.799640 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -870.155625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.155625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.533317 (E_RNA) where: Base-Base interactions energy: -594.765 where: short stacking energy: -258.509 Base-Backbone interact. energy: -1.385 local terms energy: -274.383216 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: 0.378 (S_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: 410 Temperature: 0.950000 Total energy: -851.361727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.361727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.080628 (E_RNA) where: Base-Base interactions energy: -596.857 where: short stacking energy: -246.128 Base-Backbone interact. energy: -0.885 local terms energy: -254.338442 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -72.795 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -844.630892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.630892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.260330 (E_RNA) where: Base-Base interactions energy: -598.516 where: short stacking energy: -242.733 Base-Backbone interact. energy: -1.338 local terms energy: -245.405602 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: 0.629 (S_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: 410 Temperature: 1.050000 Total energy: -789.708227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.708227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.132719 (E_RNA) where: Base-Base interactions energy: -544.006 where: short stacking energy: -231.463 Base-Backbone interact. energy: -0.305 local terms energy: -245.821807 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -71.656 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -749.633812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.633812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.107961 (E_RNA) where: Base-Base interactions energy: -519.597 where: short stacking energy: -215.214 Base-Backbone interact. energy: -0.986 local terms energy: -230.524508 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -749.701025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.701025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.885361 (E_RNA) where: Base-Base interactions energy: -515.421 where: short stacking energy: -208.190 Base-Backbone interact. energy: 0.492 local terms energy: -234.957131 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -714.698603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.698603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.047197 (E_RNA) where: Base-Base interactions energy: -509.539 where: short stacking energy: -200.291 Base-Backbone interact. energy: 1.127 local terms energy: -206.634661 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.349 (S_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: 410 Temperature: 1.250000 Total energy: -694.723069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.723069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.312404 (E_RNA) where: Base-Base interactions energy: -484.444 where: short stacking energy: -197.183 Base-Backbone interact. energy: 7.034 local terms energy: -217.903099 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -647.980786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.980786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.345356 (E_RNA) where: Base-Base interactions energy: -444.384 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.277 local terms energy: -204.684411 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -635.419418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.419418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.733655 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -177.600 Base-Backbone interact. energy: -1.311 local terms energy: -203.263097 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -855.504137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.504137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.938283 (E_RNA) where: Base-Base interactions energy: -605.390 where: short stacking energy: -271.870 Base-Backbone interact. energy: -1.342 local terms energy: -249.206572 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -75.364 Dist. restrs. and SS energy: 0.434 (S_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: 411 Temperature: 0.950000 Total energy: -862.425408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.425408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.877613 (E_RNA) where: Base-Base interactions energy: -622.665 where: short stacking energy: -253.979 Base-Backbone interact. energy: -1.462 local terms energy: -238.750237 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -66.967 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -840.519178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.519178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.870830 (E_RNA) where: Base-Base interactions energy: -601.775 where: short stacking energy: -249.892 Base-Backbone interact. energy: 0.655 local terms energy: -239.750507 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -68.378 Dist. restrs. and SS energy: 0.352 (S_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: 411 Temperature: 1.050000 Total energy: -776.311033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.311033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.316894 (E_RNA) where: Base-Base interactions energy: -539.471 where: short stacking energy: -232.778 Base-Backbone interact. energy: -0.659 local terms energy: -237.187215 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -753.228240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.228240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.547613 (E_RNA) where: Base-Base interactions energy: -541.391 where: short stacking energy: -220.324 Base-Backbone interact. energy: 1.860 local terms energy: -214.017449 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 0.319 (S_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: 411 Temperature: 1.150000 Total energy: -745.264941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.264941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.724210 (E_RNA) where: Base-Base interactions energy: -517.520 where: short stacking energy: -205.190 Base-Backbone interact. energy: 1.286 local terms energy: -229.490183 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -710.210949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.210949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.954786 (E_RNA) where: Base-Base interactions energy: -490.458 where: short stacking energy: -209.593 Base-Backbone interact. energy: -0.049 local terms energy: -220.447887 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -59.596 Dist. restrs. and SS energy: 0.744 (S_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: 411 Temperature: 1.250000 Total energy: -693.310187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.310187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.686878 (E_RNA) where: Base-Base interactions energy: -471.933 where: short stacking energy: -196.561 Base-Backbone interact. energy: 0.540 local terms energy: -222.293505 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: 0.377 (S_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: 411 Temperature: 1.300000 Total energy: -670.747015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.747015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.036907 (E_RNA) where: Base-Base interactions energy: -481.742 where: short stacking energy: -194.805 Base-Backbone interact. energy: 0.708 local terms energy: -190.002804 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -621.783941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.783941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.407123 (E_RNA) where: Base-Base interactions energy: -446.094 where: short stacking energy: -201.136 Base-Backbone interact. energy: -0.969 local terms energy: -175.344080 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.623 (S_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: 412 Temperature: 0.900000 Total energy: -884.406300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.406300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.606362 (E_RNA) where: Base-Base interactions energy: -630.205 where: short stacking energy: -255.743 Base-Backbone interact. energy: 1.952 local terms energy: -256.352815 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -69.146 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. 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: -856.914053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.914053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.963528 (E_RNA) where: Base-Base interactions energy: -588.201 where: short stacking energy: -257.330 Base-Backbone interact. energy: 0.629 local terms energy: -270.391578 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -78.056 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -834.776416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.776416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.013344 (E_RNA) where: Base-Base interactions energy: -593.016 where: short stacking energy: -239.307 Base-Backbone interact. energy: -0.431 local terms energy: -241.566938 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -67.539 Dist. restrs. and SS energy: 0.237 (S_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: 412 Temperature: 1.050000 Total energy: -782.620801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.620801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.115097 (E_RNA) where: Base-Base interactions energy: -535.012 where: short stacking energy: -227.632 Base-Backbone interact. energy: -1.007 local terms energy: -247.095892 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -64.916 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -749.845363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.845363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.237244 (E_RNA) where: Base-Base interactions energy: -519.046 where: short stacking energy: -226.357 Base-Backbone interact. energy: -0.646 local terms energy: -230.545921 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: 0.392 (S_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: 412 Temperature: 1.150000 Total energy: -738.100264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.100264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.626751 (E_RNA) where: Base-Base interactions energy: -506.645 where: short stacking energy: -223.576 Base-Backbone interact. energy: -1.301 local terms energy: -230.681730 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -67.860 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -717.727197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.727197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.220487 (E_RNA) where: Base-Base interactions energy: -493.273 where: short stacking energy: -203.692 Base-Backbone interact. energy: -0.701 local terms energy: -224.246206 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -60.458 Dist. restrs. and SS energy: 0.493 (S_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: 412 Temperature: 1.250000 Total energy: -665.676722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.676722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.278369 (E_RNA) where: Base-Base interactions energy: -470.828 where: short stacking energy: -195.404 Base-Backbone interact. energy: 0.467 local terms energy: -199.917432 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -651.426998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.426998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.117338 (E_RNA) where: Base-Base interactions energy: -455.707 where: short stacking energy: -198.263 Base-Backbone interact. energy: -0.498 local terms energy: -195.912884 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.690 (S_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: 412 Temperature: 1.350000 Total energy: -641.641792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.641792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.723044 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -176.866 Base-Backbone interact. energy: -0.665 local terms energy: -203.295051 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 1.081 (S_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: 413 Temperature: 0.900000 Total energy: -894.044730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.044730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.483665 (E_RNA) where: Base-Base interactions energy: -644.246 where: short stacking energy: -263.983 Base-Backbone interact. energy: -1.012 local terms energy: -249.225406 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -855.780484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.780484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.264697 (E_RNA) where: Base-Base interactions energy: -599.756 where: short stacking energy: -253.133 Base-Backbone interact. energy: -1.993 local terms energy: -254.516178 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -73.681 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -819.783418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.783418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.277757 (E_RNA) where: Base-Base interactions energy: -562.153 where: short stacking energy: -244.658 Base-Backbone interact. energy: -1.469 local terms energy: -256.655884 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -69.949 Dist. restrs. and SS energy: 0.494 (S_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: 413 Temperature: 1.050000 Total energy: -774.769374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.769374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.226804 (E_RNA) where: Base-Base interactions energy: -541.775 where: short stacking energy: -225.645 Base-Backbone interact. energy: -1.499 local terms energy: -231.952678 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -761.210143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.210143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.088000 (E_RNA) where: Base-Base interactions energy: -524.546 where: short stacking energy: -227.309 Base-Backbone interact. energy: 0.954 local terms energy: -238.495870 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -759.105113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.105113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.905724 (E_RNA) where: Base-Base interactions energy: -523.114 where: short stacking energy: -223.538 Base-Backbone interact. energy: 0.344 local terms energy: -237.135399 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -729.049024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.049024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.354034 (E_RNA) where: Base-Base interactions energy: -505.815 where: short stacking energy: -218.700 Base-Backbone interact. energy: 0.576 local terms energy: -224.114663 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -61.570 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -718.443660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.443660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.227719 (E_RNA) where: Base-Base interactions energy: -496.614 where: short stacking energy: -212.014 Base-Backbone interact. energy: -0.998 local terms energy: -221.616423 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. 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: -635.340908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.340908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.048447 (E_RNA) where: Base-Base interactions energy: -451.580 where: short stacking energy: -183.732 Base-Backbone interact. energy: -2.073 local terms energy: -182.396311 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.708 (S_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: 413 Temperature: 1.350000 Total energy: -641.171661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.171661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.652215 (E_RNA) where: Base-Base interactions energy: -452.949 where: short stacking energy: -196.148 Base-Backbone interact. energy: -0.088 local terms energy: -191.615505 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -897.887780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.887780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.292906 (E_RNA) where: Base-Base interactions energy: -637.876 where: short stacking energy: -250.480 Base-Backbone interact. energy: 0.429 local terms energy: -260.845143 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -853.264371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.264371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.490541 (E_RNA) where: Base-Base interactions energy: -587.346 where: short stacking energy: -246.054 Base-Backbone interact. energy: -0.110 local terms energy: -266.034911 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -73.625 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -836.560852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.560852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.561146 (E_RNA) where: Base-Base interactions energy: -579.121 where: short stacking energy: -248.454 Base-Backbone interact. energy: -0.587 local terms energy: -257.852707 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -73.833 Dist. restrs. and SS energy: 1.000 (S_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: 414 Temperature: 1.050000 Total energy: -762.390158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.390158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.660058 (E_RNA) where: Base-Base interactions energy: -531.713 where: short stacking energy: -236.786 Base-Backbone interact. energy: -0.345 local terms energy: -230.602173 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -61.021 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -778.263031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.263031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.643919 (E_RNA) where: Base-Base interactions energy: -551.463 where: short stacking energy: -237.696 Base-Backbone interact. energy: -1.254 local terms energy: -225.926959 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -65.566 Dist. restrs. and SS energy: 0.381 (S_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: 414 Temperature: 1.150000 Total energy: -747.609950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.609950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.372200 (E_RNA) where: Base-Base interactions energy: -529.054 where: short stacking energy: -207.238 Base-Backbone interact. energy: -0.743 local terms energy: -218.574826 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -59.832 Dist. restrs. and SS energy: 0.762 (S_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: 414 Temperature: 1.200000 Total energy: -698.126568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.126568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.854067 (E_RNA) where: Base-Base interactions energy: -495.080 where: short stacking energy: -192.604 Base-Backbone interact. energy: -0.584 local terms energy: -203.190344 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -55.837 Dist. restrs. and SS energy: 0.727 (S_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: -680.080300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.080300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.622466 (E_RNA) where: Base-Base interactions energy: -466.471 where: short stacking energy: -191.844 Base-Backbone interact. energy: 2.809 local terms energy: -216.959911 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.542 (S_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: 414 Temperature: 1.300000 Total energy: -662.640313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.640313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.374849 (E_RNA) where: Base-Base interactions energy: -466.110 where: short stacking energy: -189.542 Base-Backbone interact. energy: -1.099 local terms energy: -196.165921 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -640.308122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.308122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.435572 (E_RNA) where: Base-Base interactions energy: -446.754 where: short stacking energy: -180.478 Base-Backbone interact. energy: -1.589 local terms energy: -193.092560 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -864.043530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.043530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.151683 (E_RNA) where: Base-Base interactions energy: -605.733 where: short stacking energy: -253.823 Base-Backbone interact. energy: -1.891 local terms energy: -256.528077 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -70.547 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. 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: -839.946428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.946428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.607132 (E_RNA) where: Base-Base interactions energy: -586.305 where: short stacking energy: -242.575 Base-Backbone interact. energy: -2.377 local terms energy: -251.924574 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -836.523508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.523508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.996131 (E_RNA) where: Base-Base interactions energy: -587.714 where: short stacking energy: -239.603 Base-Backbone interact. energy: -0.892 local terms energy: -248.389954 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -65.715 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -805.084850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.084850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.591300 (E_RNA) where: Base-Base interactions energy: -545.929 where: short stacking energy: -234.402 Base-Backbone interact. energy: -1.744 local terms energy: -257.918582 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: 0.506 (S_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: 415 Temperature: 1.100000 Total energy: -758.100194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.100194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.532378 (E_RNA) where: Base-Base interactions energy: -531.975 where: short stacking energy: -224.748 Base-Backbone interact. energy: -0.331 local terms energy: -226.226516 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -59.134 Dist. restrs. and SS energy: 0.432 (S_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: 415 Temperature: 1.150000 Total energy: -711.507511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.507511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.318904 (E_RNA) where: Base-Base interactions energy: -508.084 where: short stacking energy: -205.773 Base-Backbone interact. energy: 0.927 local terms energy: -205.161167 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.811 (S_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: 415 Temperature: 1.200000 Total energy: -730.722553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.722553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.143939 (E_RNA) where: Base-Base interactions energy: -501.828 where: short stacking energy: -197.193 Base-Backbone interact. energy: -0.349 local terms energy: -228.966951 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -676.555166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.555166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.218249 (E_RNA) where: Base-Base interactions energy: -468.612 where: short stacking energy: -194.069 Base-Backbone interact. energy: -0.556 local terms energy: -208.050167 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.663 (S_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: -645.498562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.498562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.912254 (E_RNA) where: Base-Base interactions energy: -459.594 where: short stacking energy: -198.541 Base-Backbone interact. energy: -0.690 local terms energy: -185.628246 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -645.020627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.020627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.954644 (E_RNA) where: Base-Base interactions energy: -443.005 where: short stacking energy: -188.857 Base-Backbone interact. energy: -0.523 local terms energy: -202.427047 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.934 (S_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: 416 Temperature: 0.900000 Total energy: -879.282364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.282364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.641027 (E_RNA) where: Base-Base interactions energy: -613.909 where: short stacking energy: -242.227 Base-Backbone interact. energy: -2.107 local terms energy: -263.625202 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -69.798 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. 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: -834.143183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.143183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.208292 (E_RNA) where: Base-Base interactions energy: -579.481 where: short stacking energy: -237.303 Base-Backbone interact. energy: -1.813 local terms energy: -252.914704 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -46.010 tors. eta vs tors. theta energy: -73.271 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -821.714649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.714649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.168065 (E_RNA) where: Base-Base interactions energy: -583.121 where: short stacking energy: -247.370 Base-Backbone interact. energy: -1.887 local terms energy: -237.159584 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -810.679095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.679095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.159468 (E_RNA) where: Base-Base interactions energy: -568.514 where: short stacking energy: -222.062 Base-Backbone interact. energy: -1.723 local terms energy: -240.922602 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -60.841 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -773.839060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.839060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.832131 (E_RNA) where: Base-Base interactions energy: -535.870 where: short stacking energy: -215.428 Base-Backbone interact. energy: -1.479 local terms energy: -237.483766 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -66.889 Dist. restrs. and SS energy: 0.993 (S_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: 416 Temperature: 1.150000 Total energy: -730.682990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.682990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.846565 (E_RNA) where: Base-Base interactions energy: -525.848 where: short stacking energy: -209.053 Base-Backbone interact. energy: 0.990 local terms energy: -205.988488 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.164 (S_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: 416 Temperature: 1.200000 Total energy: -734.053452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.053452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.367791 (E_RNA) where: Base-Base interactions energy: -521.757 where: short stacking energy: -222.949 Base-Backbone interact. energy: -0.617 local terms energy: -211.993505 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: 0.314 (S_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: 416 Temperature: 1.250000 Total energy: -707.193306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.193306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.919709 (E_RNA) where: Base-Base interactions energy: -479.272 where: short stacking energy: -195.730 Base-Backbone interact. energy: -1.764 local terms energy: -226.884429 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -58.677 Dist. restrs. and SS energy: 0.726 (S_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: -651.438100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.438100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.666634 (E_RNA) where: Base-Base interactions energy: -451.740 where: short stacking energy: -184.050 Base-Backbone interact. energy: -0.864 local terms energy: -200.062124 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -53.660 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -664.304461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.304461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.283942 (E_RNA) where: Base-Base interactions energy: -470.775 where: short stacking energy: -193.320 Base-Backbone interact. energy: -2.330 local terms energy: -192.178839 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.979 (S_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: 417 Temperature: 0.900000 Total energy: -877.923811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.923811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.367020 (E_RNA) where: Base-Base interactions energy: -623.612 where: short stacking energy: -232.228 Base-Backbone interact. energy: -2.376 local terms energy: -252.379686 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -850.165450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.165450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.818059 (E_RNA) where: Base-Base interactions energy: -592.290 where: short stacking energy: -233.470 Base-Backbone interact. energy: -1.468 local terms energy: -257.060620 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. 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: -811.182714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.182714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.678928 (E_RNA) where: Base-Base interactions energy: -553.016 where: short stacking energy: -231.671 Base-Backbone interact. energy: 0.553 local terms energy: -259.215583 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -69.179 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -792.122027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.122027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.091731 (E_RNA) where: Base-Base interactions energy: -553.373 where: short stacking energy: -253.155 Base-Backbone interact. energy: 0.138 local terms energy: -239.855948 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -72.465 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -777.457561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.457561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.658213 (E_RNA) where: Base-Base interactions energy: -560.009 where: short stacking energy: -209.718 Base-Backbone interact. energy: 0.527 local terms energy: -218.176950 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.201 (S_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: 417 Temperature: 1.150000 Total energy: -755.075626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.075626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.917675 (E_RNA) where: Base-Base interactions energy: -516.184 where: short stacking energy: -204.659 Base-Backbone interact. energy: 0.347 local terms energy: -240.080029 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: 0.842 (S_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: 417 Temperature: 1.200000 Total energy: -749.312322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.312322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.389251 (E_RNA) where: Base-Base interactions energy: -526.114 where: short stacking energy: -202.532 Base-Backbone interact. energy: -0.254 local terms energy: -224.021782 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 1.077 (S_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: -671.250076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.250076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.777166 (E_RNA) where: Base-Base interactions energy: -469.218 where: short stacking energy: -178.086 Base-Backbone interact. energy: 0.602 local terms energy: -203.160744 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.527 (S_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: 417 Temperature: 1.300000 Total energy: -664.874821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.874821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.263232 (E_RNA) where: Base-Base interactions energy: -468.913 where: short stacking energy: -184.749 Base-Backbone interact. energy: -0.633 local terms energy: -195.717388 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -648.341545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.341545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.359408 (E_RNA) where: Base-Base interactions energy: -462.702 where: short stacking energy: -196.746 Base-Backbone interact. energy: -1.110 local terms energy: -186.547790 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -894.120136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.120136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.592420 (E_RNA) where: Base-Base interactions energy: -638.474 where: short stacking energy: -234.120 Base-Backbone interact. energy: 0.114 local terms energy: -256.232000 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -60.677 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -870.379986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.379986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.631914 (E_RNA) where: Base-Base interactions energy: -611.681 where: short stacking energy: -242.887 Base-Backbone interact. energy: 0.613 local terms energy: -259.564244 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -63.606 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. 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: -814.955276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.955276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.209508 (E_RNA) where: Base-Base interactions energy: -571.085 where: short stacking energy: -237.712 Base-Backbone interact. energy: -0.886 local terms energy: -243.239209 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -780.815432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.815432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.131055 (E_RNA) where: Base-Base interactions energy: -551.539 where: short stacking energy: -226.851 Base-Backbone interact. energy: -0.237 local terms energy: -229.354832 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -61.440 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -768.252337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.252337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.759871 (E_RNA) where: Base-Base interactions energy: -542.861 where: short stacking energy: -208.467 Base-Backbone interact. energy: 4.510 local terms energy: -230.409170 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.508 (S_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: 418 Temperature: 1.150000 Total energy: -729.965413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.965413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.297846 (E_RNA) where: Base-Base interactions energy: -494.053 where: short stacking energy: -209.401 Base-Backbone interact. energy: -0.014 local terms energy: -236.230589 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -653.098619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.098619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.477325 (E_RNA) where: Base-Base interactions energy: -466.078 where: short stacking energy: -187.170 Base-Backbone interact. energy: -0.990 local terms energy: -186.409364 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.379 (S_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: 418 Temperature: 1.250000 Total energy: -737.152123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.152123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.258875 (E_RNA) where: Base-Base interactions energy: -505.701 where: short stacking energy: -209.642 Base-Backbone interact. energy: -1.897 local terms energy: -231.660374 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -639.295490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.295490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.635234 (E_RNA) where: Base-Base interactions energy: -445.113 where: short stacking energy: -168.728 Base-Backbone interact. energy: 0.110 local terms energy: -194.632622 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.340 (S_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: 418 Temperature: 1.350000 Total energy: -619.874994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.874994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.642922 (E_RNA) where: Base-Base interactions energy: -442.573 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.698 local terms energy: -177.371555 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -898.245721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.245721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.653269 (E_RNA) where: Base-Base interactions energy: -645.686 where: short stacking energy: -233.100 Base-Backbone interact. energy: -0.450 local terms energy: -252.516950 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -852.283085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.283085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.011980 (E_RNA) where: Base-Base interactions energy: -596.215 where: short stacking energy: -244.108 Base-Backbone interact. energy: -0.580 local terms energy: -256.216730 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -848.907896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.907896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.158707 (E_RNA) where: Base-Base interactions energy: -589.673 where: short stacking energy: -255.617 Base-Backbone interact. energy: 0.399 local terms energy: -259.885348 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -74.213 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -775.132662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.132662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.545878 (E_RNA) where: Base-Base interactions energy: -523.363 where: short stacking energy: -213.282 Base-Backbone interact. energy: -1.095 local terms energy: -251.088082 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -761.493819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.493819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.073167 (E_RNA) where: Base-Base interactions energy: -524.962 where: short stacking energy: -230.608 Base-Backbone interact. energy: -1.233 local terms energy: -235.878256 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -65.737 Dist. restrs. and SS energy: 0.579 (S_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: 419 Temperature: 1.150000 Total energy: -746.037670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.037670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.757817 (E_RNA) where: Base-Base interactions energy: -516.422 where: short stacking energy: -200.150 Base-Backbone interact. energy: -1.335 local terms energy: -229.000420 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -57.450 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -696.049222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.049222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.541734 (E_RNA) where: Base-Base interactions energy: -489.895 where: short stacking energy: -214.759 Base-Backbone interact. energy: -0.225 local terms energy: -206.422076 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.493 (S_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: 419 Temperature: 1.250000 Total energy: -731.992040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.992040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.884599 (E_RNA) where: Base-Base interactions energy: -528.802 where: short stacking energy: -216.693 Base-Backbone interact. energy: -1.042 local terms energy: -203.040332 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -56.711 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -644.801893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.801893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.039717 (E_RNA) where: Base-Base interactions energy: -452.126 where: short stacking energy: -183.377 Base-Backbone interact. energy: -1.407 local terms energy: -199.507343 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 8.238 (S_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: 419 Temperature: 1.350000 Total energy: -634.232309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.232309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.243310 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -179.339 Base-Backbone interact. energy: -0.060 local terms energy: -198.125474 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 2.011 (S_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: 420 Temperature: 0.900000 Total energy: -884.403330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.403330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.617762 (E_RNA) where: Base-Base interactions energy: -616.586 where: short stacking energy: -255.535 Base-Backbone interact. energy: 0.072 local terms energy: -269.104395 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -846.912203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.912203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.123170 (E_RNA) where: Base-Base interactions energy: -603.539 where: short stacking energy: -246.220 Base-Backbone interact. energy: 1.996 local terms energy: -245.581009 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -67.844 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -828.828241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.828241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.135553 (E_RNA) where: Base-Base interactions energy: -579.256 where: short stacking energy: -252.133 Base-Backbone interact. energy: -1.001 local terms energy: -248.878192 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -69.915 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -769.122855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.122855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.884353 (E_RNA) where: Base-Base interactions energy: -528.385 where: short stacking energy: -217.982 Base-Backbone interact. energy: -0.825 local terms energy: -240.674165 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -56.353 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -753.800886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.800886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.274025 (E_RNA) where: Base-Base interactions energy: -526.812 where: short stacking energy: -231.324 Base-Backbone interact. energy: -0.015 local terms energy: -227.447683 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -62.497 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -709.293810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.293810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.810096 (E_RNA) where: Base-Base interactions energy: -493.622 where: short stacking energy: -204.279 Base-Backbone interact. energy: 1.329 local terms energy: -217.517571 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -713.047470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.047470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.543040 (E_RNA) where: Base-Base interactions energy: -506.354 where: short stacking energy: -213.013 Base-Backbone interact. energy: -1.795 local terms energy: -205.393927 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 0.496 (S_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: 420 Temperature: 1.250000 Total energy: -690.167679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.167679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.881833 (E_RNA) where: Base-Base interactions energy: -483.045 where: short stacking energy: -202.464 Base-Backbone interact. energy: -0.845 local terms energy: -206.992583 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -639.675972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.675972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.917950 (E_RNA) where: Base-Base interactions energy: -455.233 where: short stacking energy: -178.729 Base-Backbone interact. energy: -0.586 local terms energy: -185.099819 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -625.892542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.892542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.161215 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -176.729 Base-Backbone interact. energy: -1.017 local terms energy: -189.497121 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 1.269 (S_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: 421 Temperature: 0.900000 Total energy: -883.162224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.162224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.579564 (E_RNA) where: Base-Base interactions energy: -628.456 where: short stacking energy: -253.650 Base-Backbone interact. energy: 5.856 local terms energy: -260.978981 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -68.321 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -854.160524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.160524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.566554 (E_RNA) where: Base-Base interactions energy: -596.308 where: short stacking energy: -247.500 Base-Backbone interact. energy: -0.445 local terms energy: -257.813891 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -72.162 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -827.580674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.580674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.254211 (E_RNA) where: Base-Base interactions energy: -581.843 where: short stacking energy: -242.202 Base-Backbone interact. energy: -1.906 local terms energy: -244.505109 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -68.094 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -780.596143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.596143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.498080 (E_RNA) where: Base-Base interactions energy: -546.188 where: short stacking energy: -245.046 Base-Backbone interact. energy: -1.209 local terms energy: -234.100254 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -785.303684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.303684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.143293 (E_RNA) where: Base-Base interactions energy: -566.665 where: short stacking energy: -224.084 Base-Backbone interact. energy: 0.924 local terms energy: -220.401634 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -56.916 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -723.026559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.026559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.654460 (E_RNA) where: Base-Base interactions energy: -499.393 where: short stacking energy: -218.521 Base-Backbone interact. energy: 0.083 local terms energy: -224.344402 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -731.593275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.593275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.629889 (E_RNA) where: Base-Base interactions energy: -514.060 where: short stacking energy: -217.768 Base-Backbone interact. energy: -0.719 local terms energy: -218.850662 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -63.570 Dist. restrs. and SS energy: 2.037 (S_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: 421 Temperature: 1.250000 Total energy: -673.018786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.018786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.416082 (E_RNA) where: Base-Base interactions energy: -476.290 where: short stacking energy: -198.745 Base-Backbone interact. energy: 4.107 local terms energy: -201.232221 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.397 (S_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: 421 Temperature: 1.300000 Total energy: -685.287908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.287908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.713912 (E_RNA) where: Base-Base interactions energy: -487.363 where: short stacking energy: -200.760 Base-Backbone interact. energy: 2.286 local terms energy: -200.637653 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -640.392184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.392184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.922702 (E_RNA) where: Base-Base interactions energy: -447.563 where: short stacking energy: -184.843 Base-Backbone interact. energy: 1.507 local terms energy: -194.866990 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.531 (S_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: 422 Temperature: 0.900000 Total energy: -888.856722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.856722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.564178 (E_RNA) where: Base-Base interactions energy: -639.160 where: short stacking energy: -243.718 Base-Backbone interact. energy: -1.621 local terms energy: -248.783231 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -859.718698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.718698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.357144 (E_RNA) where: Base-Base interactions energy: -591.433 where: short stacking energy: -247.503 Base-Backbone interact. energy: -0.406 local terms energy: -268.518134 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -73.251 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -831.150214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.150214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.482708 (E_RNA) where: Base-Base interactions energy: -577.758 where: short stacking energy: -253.050 Base-Backbone interact. energy: 0.519 local terms energy: -254.243576 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -71.502 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -789.379135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.379135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.556559 (E_RNA) where: Base-Base interactions energy: -550.224 where: short stacking energy: -235.617 Base-Backbone interact. energy: -0.128 local terms energy: -239.204557 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -61.138 Dist. restrs. and SS energy: 0.177 (S_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: -744.046705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.046705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.892167 (E_RNA) where: Base-Base interactions energy: -513.083 where: short stacking energy: -227.902 Base-Backbone interact. energy: -1.358 local terms energy: -230.451419 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -57.332 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -741.431880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.431880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.963735 (E_RNA) where: Base-Base interactions energy: -519.068 where: short stacking energy: -204.472 Base-Backbone interact. energy: -0.341 local terms energy: -222.554658 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -53.923 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -708.702946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.702946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.416509 (E_RNA) where: Base-Base interactions energy: -505.443 where: short stacking energy: -212.770 Base-Backbone interact. energy: -0.631 local terms energy: -203.342564 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 0.714 (S_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: 422 Temperature: 1.250000 Total energy: -657.962247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.962247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.001542 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -171.395 Base-Backbone interact. energy: -1.766 local terms energy: -216.551380 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 1.039 (S_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: 422 Temperature: 1.300000 Total energy: -701.018378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.018378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.628549 (E_RNA) where: Base-Base interactions energy: -478.359 where: short stacking energy: -196.500 Base-Backbone interact. energy: -0.453 local terms energy: -223.815853 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -64.068 Dist. restrs. and SS energy: 1.610 (S_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: 422 Temperature: 1.350000 Total energy: -594.146443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.146443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.907363 (E_RNA) where: Base-Base interactions energy: -417.288 where: short stacking energy: -167.259 Base-Backbone interact. energy: -1.332 local terms energy: -176.287459 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.761 (S_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: 423 Temperature: 0.900000 Total energy: -886.740570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.740570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.399032 (E_RNA) where: Base-Base interactions energy: -627.581 where: short stacking energy: -237.039 Base-Backbone interact. energy: -0.712 local terms energy: -259.106825 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -61.103 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -863.696127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.696127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.468569 (E_RNA) where: Base-Base interactions energy: -593.118 where: short stacking energy: -252.787 Base-Backbone interact. energy: 0.152 local terms energy: -271.502539 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -74.268 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -833.884603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.884603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.186511 (E_RNA) where: Base-Base interactions energy: -585.510 where: short stacking energy: -241.803 Base-Backbone interact. energy: -0.456 local terms energy: -248.220758 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: 0.302 (S_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: 423 Temperature: 1.050000 Total energy: -770.071247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.071247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.632385 (E_RNA) where: Base-Base interactions energy: -540.650 where: short stacking energy: -231.360 Base-Backbone interact. energy: 0.912 local terms energy: -230.893564 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -58.895 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -785.137728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.137728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.640100 (E_RNA) where: Base-Base interactions energy: -553.928 where: short stacking energy: -231.463 Base-Backbone interact. energy: -0.995 local terms energy: -230.716993 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -756.611900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.611900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.112429 (E_RNA) where: Base-Base interactions energy: -527.802 where: short stacking energy: -207.373 Base-Backbone interact. energy: -0.557 local terms energy: -228.753594 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -59.142 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -716.550229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.550229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.333645 (E_RNA) where: Base-Base interactions energy: -496.326 where: short stacking energy: -197.837 Base-Backbone interact. energy: -0.448 local terms energy: -221.560015 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -59.415 Dist. restrs. and SS energy: 1.783 (S_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: 423 Temperature: 1.250000 Total energy: -668.576409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.576409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.325635 (E_RNA) where: Base-Base interactions energy: -461.049 where: short stacking energy: -195.378 Base-Backbone interact. energy: -2.758 local terms energy: -205.518340 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -670.847612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.847612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.215138 (E_RNA) where: Base-Base interactions energy: -480.559 where: short stacking energy: -197.411 Base-Backbone interact. energy: -1.175 local terms energy: -189.480613 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.368 (S_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: 423 Temperature: 1.350000 Total energy: -612.822573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.822573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.590993 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -171.927 Base-Backbone interact. energy: -1.082 local terms energy: -181.956926 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -876.856589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.856589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.111946 (E_RNA) where: Base-Base interactions energy: -624.493 where: short stacking energy: -240.701 Base-Backbone interact. energy: 0.130 local terms energy: -252.749265 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -867.015702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.015702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.453858 (E_RNA) where: Base-Base interactions energy: -605.797 where: short stacking energy: -247.110 Base-Backbone interact. energy: -1.157 local terms energy: -260.500062 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -73.177 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -823.174917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.174917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.045667 (E_RNA) where: Base-Base interactions energy: -566.527 where: short stacking energy: -244.582 Base-Backbone interact. energy: -0.801 local terms energy: -256.717465 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -72.128 Dist. restrs. and SS energy: 0.871 (S_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: 424 Temperature: 1.050000 Total energy: -750.947247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.947247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.249028 (E_RNA) where: Base-Base interactions energy: -517.075 where: short stacking energy: -214.844 Base-Backbone interact. energy: 0.759 local terms energy: -234.932914 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -772.044210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.044210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.531302 (E_RNA) where: Base-Base interactions energy: -543.871 where: short stacking energy: -222.447 Base-Backbone interact. energy: -0.182 local terms energy: -228.478409 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -61.386 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -759.773522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.773522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.497195 (E_RNA) where: Base-Base interactions energy: -532.480 where: short stacking energy: -213.614 Base-Backbone interact. energy: -1.335 local terms energy: -226.681504 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -57.537 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -747.869806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.869806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.676452 (E_RNA) where: Base-Base interactions energy: -520.982 where: short stacking energy: -210.291 Base-Backbone interact. energy: 1.009 local terms energy: -228.703255 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -63.406 Dist. restrs. and SS energy: 0.807 (S_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: 424 Temperature: 1.250000 Total energy: -703.103500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.103500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.622076 (E_RNA) where: Base-Base interactions energy: -489.111 where: short stacking energy: -198.309 Base-Backbone interact. energy: -2.113 local terms energy: -212.398483 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.519 (S_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: 424 Temperature: 1.300000 Total energy: -645.504044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.504044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.727352 (E_RNA) where: Base-Base interactions energy: -470.533 where: short stacking energy: -193.742 Base-Backbone interact. energy: 1.332 local terms energy: -177.526924 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -638.197750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.197750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.867592 (E_RNA) where: Base-Base interactions energy: -455.976 where: short stacking energy: -189.855 Base-Backbone interact. energy: -0.731 local terms energy: -182.161086 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -888.950700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.950700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.778463 (E_RNA) where: Base-Base interactions energy: -621.136 where: short stacking energy: -258.812 Base-Backbone interact. energy: -0.948 local terms energy: -267.694677 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -65.662 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -864.631041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.631041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.160230 (E_RNA) where: Base-Base interactions energy: -599.981 where: short stacking energy: -250.744 Base-Backbone interact. energy: -1.157 local terms energy: -264.021706 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. 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: -802.909716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.909716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.491760 (E_RNA) where: Base-Base interactions energy: -558.419 where: short stacking energy: -242.062 Base-Backbone interact. energy: -0.989 local terms energy: -244.084080 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -66.376 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -796.915997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.915997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.356707 (E_RNA) where: Base-Base interactions energy: -560.097 where: short stacking energy: -256.087 Base-Backbone interact. energy: -0.271 local terms energy: -237.989146 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: 1.441 (S_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: 425 Temperature: 1.100000 Total energy: -742.879272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.879272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.518335 (E_RNA) where: Base-Base interactions energy: -515.851 where: short stacking energy: -225.714 Base-Backbone interact. energy: -1.128 local terms energy: -226.539334 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -57.429 Dist. restrs. and SS energy: 0.639 (S_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: 425 Temperature: 1.150000 Total energy: -771.845167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.845167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.346006 (E_RNA) where: Base-Base interactions energy: -529.665 where: short stacking energy: -234.671 Base-Backbone interact. energy: 0.281 local terms energy: -242.962552 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -71.821 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -726.193767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.193767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.535583 (E_RNA) where: Base-Base interactions energy: -519.162 where: short stacking energy: -203.269 Base-Backbone interact. energy: -3.826 local terms energy: -203.548124 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.342 (S_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: 425 Temperature: 1.250000 Total energy: -669.834473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.834473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.321666 (E_RNA) where: Base-Base interactions energy: -467.848 where: short stacking energy: -178.646 Base-Backbone interact. energy: 0.339 local terms energy: -203.813125 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 1.487 (S_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: 425 Temperature: 1.300000 Total energy: -626.575858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.575858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.765994 (E_RNA) where: Base-Base interactions energy: -456.482 where: short stacking energy: -181.316 Base-Backbone interact. energy: -0.592 local terms energy: -170.692560 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -619.155776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.155776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.806112 (E_RNA) where: Base-Base interactions energy: -427.040 where: short stacking energy: -165.367 Base-Backbone interact. energy: 1.693 local terms energy: -194.459305 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.650 (S_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: 426 Temperature: 0.900000 Total energy: -874.370385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.370385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.079723 (E_RNA) where: Base-Base interactions energy: -624.134 where: short stacking energy: -249.524 Base-Backbone interact. energy: -1.439 local terms energy: -249.506149 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -844.783278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.783278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.098466 (E_RNA) where: Base-Base interactions energy: -583.806 where: short stacking energy: -253.660 Base-Backbone interact. energy: 0.448 local terms energy: -261.739759 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -69.892 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -795.250685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.250685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.593808 (E_RNA) where: Base-Base interactions energy: -548.574 where: short stacking energy: -227.378 Base-Backbone interact. energy: 1.133 local terms energy: -248.153092 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -63.082 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -787.402054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.402054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.780146 (E_RNA) where: Base-Base interactions energy: -552.955 where: short stacking energy: -230.595 Base-Backbone interact. energy: -1.259 local terms energy: -233.566930 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -790.535552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.535552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.303044 (E_RNA) where: Base-Base interactions energy: -559.729 where: short stacking energy: -238.570 Base-Backbone interact. energy: -1.081 local terms energy: -230.493298 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: 0.767 (S_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: 426 Temperature: 1.150000 Total energy: -747.771296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.771296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.536377 (E_RNA) where: Base-Base interactions energy: -506.643 where: short stacking energy: -215.600 Base-Backbone interact. energy: -2.739 local terms energy: -239.154818 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -715.397070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.397070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.740237 (E_RNA) where: Base-Base interactions energy: -499.437 where: short stacking energy: -196.989 Base-Backbone interact. energy: 0.363 local terms energy: -216.666048 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -53.379 Dist. restrs. and SS energy: 0.343 (S_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: 426 Temperature: 1.250000 Total energy: -689.214717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.214717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.646813 (E_RNA) where: Base-Base interactions energy: -469.553 where: short stacking energy: -204.233 Base-Backbone interact. energy: 0.045 local terms energy: -220.138573 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -56.901 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -633.152073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.152073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.829337 (E_RNA) where: Base-Base interactions energy: -463.037 where: short stacking energy: -188.210 Base-Backbone interact. energy: 3.987 local terms energy: -174.779020 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.677 (S_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: 426 Temperature: 1.350000 Total energy: -592.196203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.196203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.638259 (E_RNA) where: Base-Base interactions energy: -411.621 where: short stacking energy: -168.898 Base-Backbone interact. energy: 0.722 local terms energy: -181.738625 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.442 (S_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: 427 Temperature: 0.900000 Total energy: -876.203229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.203229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.604797 (E_RNA) where: Base-Base interactions energy: -624.601 where: short stacking energy: -252.107 Base-Backbone interact. energy: -0.051 local terms energy: -251.952482 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -853.787587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.787587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.949175 (E_RNA) where: Base-Base interactions energy: -592.442 where: short stacking energy: -238.154 Base-Backbone interact. energy: -0.377 local terms energy: -262.129844 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -812.960185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.960185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.797959 (E_RNA) where: Base-Base interactions energy: -548.214 where: short stacking energy: -227.584 Base-Backbone interact. energy: -1.380 local terms energy: -264.203445 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -72.871 Dist. restrs. and SS energy: 0.838 (S_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: -802.752783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.752783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.937887 (E_RNA) where: Base-Base interactions energy: -569.833 where: short stacking energy: -231.427 Base-Backbone interact. energy: -1.676 local terms energy: -231.428674 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -67.766 Dist. restrs. and SS energy: 0.185 (S_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: 427 Temperature: 1.100000 Total energy: -781.450136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.450136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.629886 (E_RNA) where: Base-Base interactions energy: -551.859 where: short stacking energy: -216.672 Base-Backbone interact. energy: -2.228 local terms energy: -227.543146 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 0.180 (S_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: -720.406349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.406349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.030296 (E_RNA) where: Base-Base interactions energy: -493.254 where: short stacking energy: -204.764 Base-Backbone interact. energy: 4.195 local terms energy: -231.972033 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -732.917902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.917902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.259167 (E_RNA) where: Base-Base interactions energy: -508.784 where: short stacking energy: -208.494 Base-Backbone interact. energy: 1.053 local terms energy: -225.528809 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.341 (S_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: 427 Temperature: 1.250000 Total energy: -653.782157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.782157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.558633 (E_RNA) where: Base-Base interactions energy: -460.523 where: short stacking energy: -193.381 Base-Backbone interact. energy: 6.013 local terms energy: -200.048975 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.776 (S_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: 427 Temperature: 1.300000 Total energy: -647.692490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.692490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.202410 (E_RNA) where: Base-Base interactions energy: -446.154 where: short stacking energy: -185.784 Base-Backbone interact. energy: -0.673 local terms energy: -202.376119 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 1.510 (S_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: 427 Temperature: 1.350000 Total energy: -607.732433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.732433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.542771 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -161.561 Base-Backbone interact. energy: 0.244 local terms energy: -190.199761 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -869.468318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.468318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.529997 (E_RNA) where: Base-Base interactions energy: -620.956 where: short stacking energy: -249.949 Base-Backbone interact. energy: -0.759 local terms energy: -248.815222 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -860.762874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.762874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.802589 (E_RNA) where: Base-Base interactions energy: -607.885 where: short stacking energy: -255.375 Base-Backbone interact. energy: -0.690 local terms energy: -253.226948 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -74.370 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -830.128585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.128585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.658169 (E_RNA) where: Base-Base interactions energy: -581.688 where: short stacking energy: -248.298 Base-Backbone interact. energy: 0.468 local terms energy: -249.437410 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -806.361714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.361714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.364775 (E_RNA) where: Base-Base interactions energy: -554.742 where: short stacking energy: -230.587 Base-Backbone interact. energy: -1.067 local terms energy: -251.555386 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -70.896 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -749.777740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.777740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.378252 (E_RNA) where: Base-Base interactions energy: -523.490 where: short stacking energy: -216.892 Base-Backbone interact. energy: -0.525 local terms energy: -227.363408 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -67.609 Dist. restrs. and SS energy: 1.601 (S_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: 428 Temperature: 1.150000 Total energy: -759.804027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.804027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.220614 (E_RNA) where: Base-Base interactions energy: -526.784 where: short stacking energy: -210.751 Base-Backbone interact. energy: -0.239 local terms energy: -233.197699 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -722.773422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.773422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.419031 (E_RNA) where: Base-Base interactions energy: -515.729 where: short stacking energy: -209.842 Base-Backbone interact. energy: -0.159 local terms energy: -207.531118 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.646 (S_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: 428 Temperature: 1.250000 Total energy: -660.309202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.309202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.104121 (E_RNA) where: Base-Base interactions energy: -458.084 where: short stacking energy: -183.492 Base-Backbone interact. energy: -0.651 local terms energy: -202.369417 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.795 (S_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: 428 Temperature: 1.300000 Total energy: -669.060778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.060778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.505456 (E_RNA) where: Base-Base interactions energy: -472.006 where: short stacking energy: -191.926 Base-Backbone interact. energy: -0.928 local terms energy: -196.571355 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.445 (S_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: 428 Temperature: 1.350000 Total energy: -644.167024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.167024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.834096 (E_RNA) where: Base-Base interactions energy: -452.704 where: short stacking energy: -185.956 Base-Backbone interact. energy: -2.530 local terms energy: -189.600227 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -896.137149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.137149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.006288 (E_RNA) where: Base-Base interactions energy: -634.716 where: short stacking energy: -262.604 Base-Backbone interact. energy: -1.271 local terms energy: -261.019511 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -57.198 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -71.067 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -846.922506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.922506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.994884 (E_RNA) where: Base-Base interactions energy: -594.091 where: short stacking energy: -224.676 Base-Backbone interact. energy: -0.542 local terms energy: -253.361241 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -800.536145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.536145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.921815 (E_RNA) where: Base-Base interactions energy: -558.556 where: short stacking energy: -243.747 Base-Backbone interact. energy: -0.850 local terms energy: -241.516381 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -793.057625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.057625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.427839 (E_RNA) where: Base-Base interactions energy: -543.071 where: short stacking energy: -219.260 Base-Backbone interact. energy: 0.317 local terms energy: -250.673088 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -62.898 Dist. restrs. and SS energy: 0.370 (S_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: 429 Temperature: 1.100000 Total energy: -724.604306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.604306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.175936 (E_RNA) where: Base-Base interactions energy: -512.785 where: short stacking energy: -221.918 Base-Backbone interact. energy: -1.849 local terms energy: -210.541628 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.572 (S_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: 429 Temperature: 1.150000 Total energy: -760.095710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.095710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.647893 (E_RNA) where: Base-Base interactions energy: -539.032 where: short stacking energy: -237.371 Base-Backbone interact. energy: -1.023 local terms energy: -220.593229 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -700.971233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.971233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.592122 (E_RNA) where: Base-Base interactions energy: -489.193 where: short stacking energy: -200.677 Base-Backbone interact. energy: -1.358 local terms energy: -211.041404 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -678.594261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.594261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.080861 (E_RNA) where: Base-Base interactions energy: -469.188 where: short stacking energy: -196.995 Base-Backbone interact. energy: -0.934 local terms energy: -208.959070 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -648.049437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.049437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.681645 (E_RNA) where: Base-Base interactions energy: -454.616 where: short stacking energy: -179.710 Base-Backbone interact. energy: -1.054 local terms energy: -194.011457 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 1.632 (S_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: 429 Temperature: 1.350000 Total energy: -632.980983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.980983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.139470 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -173.786 Base-Backbone interact. energy: 1.517 local terms energy: -194.668986 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 1.158 (S_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: 430 Temperature: 0.900000 Total energy: -884.677066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.677066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.019123 (E_RNA) where: Base-Base interactions energy: -611.824 where: short stacking energy: -256.166 Base-Backbone interact. energy: -0.007 local terms energy: -274.187812 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -74.701 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -839.348199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.348199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.094717 (E_RNA) where: Base-Base interactions energy: -589.626 where: short stacking energy: -248.443 Base-Backbone interact. energy: -0.590 local terms energy: -249.879142 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -65.250 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -808.644874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.644874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.620613 (E_RNA) where: Base-Base interactions energy: -542.119 where: short stacking energy: -235.728 Base-Backbone interact. energy: -0.484 local terms energy: -267.017016 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -69.744 Dist. restrs. and SS energy: 0.976 (S_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: -821.229290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.229290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.447702 (E_RNA) where: Base-Base interactions energy: -582.262 where: short stacking energy: -250.788 Base-Backbone interact. energy: 1.044 local terms energy: -240.229399 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: 0.218 (S_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: 430 Temperature: 1.100000 Total energy: -747.352497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.352497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.325798 (E_RNA) where: Base-Base interactions energy: -522.768 where: short stacking energy: -221.105 Base-Backbone interact. energy: 0.149 local terms energy: -225.707337 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 0.973 (S_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: 430 Temperature: 1.150000 Total energy: -752.202503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.202503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.600681 (E_RNA) where: Base-Base interactions energy: -522.437 where: short stacking energy: -224.388 Base-Backbone interact. energy: -0.694 local terms energy: -230.469551 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -703.184595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.184595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.429823 (E_RNA) where: Base-Base interactions energy: -482.460 where: short stacking energy: -192.691 Base-Backbone interact. energy: 0.141 local terms energy: -221.111431 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -703.850628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.850628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.218937 (E_RNA) where: Base-Base interactions energy: -493.346 where: short stacking energy: -206.272 Base-Backbone interact. energy: 5.498 local terms energy: -216.370419 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.368 (S_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: 430 Temperature: 1.300000 Total energy: -658.058938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.058938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.826659 (E_RNA) where: Base-Base interactions energy: -458.827 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.837 local terms energy: -199.162415 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -619.272689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.272689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.424181 (E_RNA) where: Base-Base interactions energy: -421.811 where: short stacking energy: -171.608 Base-Backbone interact. energy: -1.445 local terms energy: -197.168020 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 1.151 (S_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: 431 Temperature: 0.900000 Total energy: -883.082208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.082208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.703825 (E_RNA) where: Base-Base interactions energy: -627.024 where: short stacking energy: -239.791 Base-Backbone interact. energy: -0.555 local terms energy: -256.125572 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -71.789 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -824.152654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.152654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.276854 (E_RNA) where: Base-Base interactions energy: -558.141 where: short stacking energy: -235.500 Base-Backbone interact. energy: -0.198 local terms energy: -265.938539 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -822.548388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.548388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.093183 (E_RNA) where: Base-Base interactions energy: -580.646 where: short stacking energy: -251.753 Base-Backbone interact. energy: -0.820 local terms energy: -241.626931 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -66.351 Dist. restrs. and SS energy: 0.545 (S_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: -825.365288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.365288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.523534 (E_RNA) where: Base-Base interactions energy: -578.226 where: short stacking energy: -261.589 Base-Backbone interact. energy: -0.623 local terms energy: -246.674924 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -72.331 Dist. restrs. and SS energy: 0.158 (S_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: 431 Temperature: 1.100000 Total energy: -749.933002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.933002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.588558 (E_RNA) where: Base-Base interactions energy: -522.346 where: short stacking energy: -218.636 Base-Backbone interact. energy: 0.067 local terms energy: -228.308743 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 0.656 (S_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: 431 Temperature: 1.150000 Total energy: -736.932458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.932458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.913436 (E_RNA) where: Base-Base interactions energy: -530.549 where: short stacking energy: -224.533 Base-Backbone interact. energy: -1.227 local terms energy: -206.137074 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: 0.981 (S_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: 431 Temperature: 1.200000 Total energy: -719.637710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.637710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.794874 (E_RNA) where: Base-Base interactions energy: -494.620 where: short stacking energy: -203.446 Base-Backbone interact. energy: -0.339 local terms energy: -224.835666 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -695.541883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.541883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.069283 (E_RNA) where: Base-Base interactions energy: -476.116 where: short stacking energy: -197.119 Base-Backbone interact. energy: -1.938 local terms energy: -218.015317 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.527 (S_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: 431 Temperature: 1.300000 Total energy: -656.717558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.717558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.584791 (E_RNA) where: Base-Base interactions energy: -482.814 where: short stacking energy: -191.075 Base-Backbone interact. energy: -0.594 local terms energy: -174.176815 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -622.806674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.806674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.857582 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -180.131 Base-Backbone interact. energy: -0.425 local terms energy: -183.911498 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 1.051 (S_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: 432 Temperature: 0.900000 Total energy: -886.813648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.813648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.484908 (E_RNA) where: Base-Base interactions energy: -637.239 where: short stacking energy: -257.623 Base-Backbone interact. energy: 0.181 local terms energy: -250.426498 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -76.137 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -838.459115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.459115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.963533 (E_RNA) where: Base-Base interactions energy: -597.861 where: short stacking energy: -260.043 Base-Backbone interact. energy: -0.262 local terms energy: -240.840824 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -65.787 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -808.722310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.722310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.218514 (E_RNA) where: Base-Base interactions energy: -571.404 where: short stacking energy: -241.812 Base-Backbone interact. energy: 0.121 local terms energy: -237.936443 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 0.496 (S_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: -797.155720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.155720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.720394 (E_RNA) where: Base-Base interactions energy: -562.053 where: short stacking energy: -246.530 Base-Backbone interact. energy: -0.981 local terms energy: -234.686410 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -780.968596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.968596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.620110 (E_RNA) where: Base-Base interactions energy: -534.591 where: short stacking energy: -236.587 Base-Backbone interact. energy: 1.129 local terms energy: -248.158382 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -57.295 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: 0.652 (S_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: 432 Temperature: 1.150000 Total energy: -756.057247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.057247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.455189 (E_RNA) where: Base-Base interactions energy: -536.481 where: short stacking energy: -227.875 Base-Backbone interact. energy: -1.619 local terms energy: -218.355577 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 0.398 (S_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: 432 Temperature: 1.200000 Total energy: -731.100536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.100536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.255893 (E_RNA) where: Base-Base interactions energy: -504.218 where: short stacking energy: -226.297 Base-Backbone interact. energy: -1.379 local terms energy: -225.658310 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -60.667 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -654.563999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.563999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.597075 (E_RNA) where: Base-Base interactions energy: -462.061 where: short stacking energy: -192.168 Base-Backbone interact. energy: 0.614 local terms energy: -195.149985 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -640.218956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.218956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.908503 (E_RNA) where: Base-Base interactions energy: -449.363 where: short stacking energy: -186.967 Base-Backbone interact. energy: 4.913 local terms energy: -197.458030 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 1.690 (S_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: 432 Temperature: 1.350000 Total energy: -603.941396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.941396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.471744 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -161.099 Base-Backbone interact. energy: 1.241 local terms energy: -175.133310 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.530 (S_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: 433 Temperature: 0.900000 Total energy: -893.935168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.935168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.220262 (E_RNA) where: Base-Base interactions energy: -625.650 where: short stacking energy: -254.979 Base-Backbone interact. energy: -1.103 local terms energy: -267.467350 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -74.500 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. 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: -823.343953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.343953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.571068 (E_RNA) where: Base-Base interactions energy: -567.604 where: short stacking energy: -240.011 Base-Backbone interact. energy: -1.652 local terms energy: -254.315127 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -813.677452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.677452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.274270 (E_RNA) where: Base-Base interactions energy: -570.139 where: short stacking energy: -253.108 Base-Backbone interact. energy: -1.581 local terms energy: -242.554492 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: 0.597 (S_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: -791.179625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.179625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.794489 (E_RNA) where: Base-Base interactions energy: -536.220 where: short stacking energy: -212.548 Base-Backbone interact. energy: -1.282 local terms energy: -254.292314 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -65.662 Dist. restrs. and SS energy: 0.615 (S_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: 433 Temperature: 1.100000 Total energy: -781.610277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.610277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.373422 (E_RNA) where: Base-Base interactions energy: -536.527 where: short stacking energy: -242.300 Base-Backbone interact. energy: -0.677 local terms energy: -245.169873 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: 0.763 (S_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: 433 Temperature: 1.150000 Total energy: -696.114629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.114629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.750345 (E_RNA) where: Base-Base interactions energy: -497.484 where: short stacking energy: -196.947 Base-Backbone interact. energy: -1.033 local terms energy: -198.233805 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: 0.636 (S_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: 433 Temperature: 1.200000 Total energy: -715.026124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.026124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.993975 (E_RNA) where: Base-Base interactions energy: -498.422 where: short stacking energy: -204.166 Base-Backbone interact. energy: -0.940 local terms energy: -216.631926 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.968 (S_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: 433 Temperature: 1.250000 Total energy: -645.860243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.860243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.261485 (E_RNA) where: Base-Base interactions energy: -446.502 where: short stacking energy: -190.640 Base-Backbone interact. energy: -0.500 local terms energy: -199.259880 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -669.960742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.960742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.852255 (E_RNA) where: Base-Base interactions energy: -467.691 where: short stacking energy: -198.712 Base-Backbone interact. energy: 0.371 local terms energy: -203.532750 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.892 (S_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: 433 Temperature: 1.350000 Total energy: -638.626635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.626635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.857006 (E_RNA) where: Base-Base interactions energy: -441.159 where: short stacking energy: -180.244 Base-Backbone interact. energy: -1.372 local terms energy: -197.325710 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -869.522569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.522569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.967170 (E_RNA) where: Base-Base interactions energy: -613.792 where: short stacking energy: -240.963 Base-Backbone interact. energy: -1.381 local terms energy: -254.793946 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -74.117 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. 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: -824.355727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.355727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.126062 (E_RNA) where: Base-Base interactions energy: -577.795 where: short stacking energy: -244.266 Base-Backbone interact. energy: -1.207 local terms energy: -246.123318 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -68.641 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -806.688830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.688830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.968052 (E_RNA) where: Base-Base interactions energy: -545.350 where: short stacking energy: -227.411 Base-Backbone interact. energy: 0.749 local terms energy: -262.366916 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -69.770 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -811.123738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.123738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.796148 (E_RNA) where: Base-Base interactions energy: -560.947 where: short stacking energy: -229.732 Base-Backbone interact. energy: 0.984 local terms energy: -251.832680 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -70.963 Dist. restrs. and SS energy: 0.672 (S_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: 434 Temperature: 1.100000 Total energy: -748.572931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.572931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.047683 (E_RNA) where: Base-Base interactions energy: -534.917 where: short stacking energy: -221.507 Base-Backbone interact. energy: -0.649 local terms energy: -213.482466 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: 0.475 (S_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: 434 Temperature: 1.150000 Total energy: -753.304867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.304867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.805799 (E_RNA) where: Base-Base interactions energy: -523.866 where: short stacking energy: -230.543 Base-Backbone interact. energy: -0.360 local terms energy: -229.579998 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -68.724 Dist. restrs. and SS energy: 0.501 (S_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: 434 Temperature: 1.200000 Total energy: -717.738197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.738197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.092016 (E_RNA) where: Base-Base interactions energy: -502.629 where: short stacking energy: -205.199 Base-Backbone interact. energy: 0.833 local terms energy: -216.296645 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: 0.354 (S_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: 434 Temperature: 1.250000 Total energy: -652.583997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.583997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.209526 (E_RNA) where: Base-Base interactions energy: -460.697 where: short stacking energy: -182.515 Base-Backbone interact. energy: 0.880 local terms energy: -193.392521 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.626 (S_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: 434 Temperature: 1.300000 Total energy: -671.678750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.678750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.985865 (E_RNA) where: Base-Base interactions energy: -471.498 where: short stacking energy: -187.065 Base-Backbone interact. energy: 1.056 local terms energy: -202.543932 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -54.148 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -645.391579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.391579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.244657 (E_RNA) where: Base-Base interactions energy: -460.327 where: short stacking energy: -182.052 Base-Backbone interact. energy: 0.686 local terms energy: -186.604112 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -893.502470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.502470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.625567 (E_RNA) where: Base-Base interactions energy: -637.035 where: short stacking energy: -245.072 Base-Backbone interact. energy: 0.885 local terms energy: -258.475495 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -71.334 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. 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: -819.274731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.274731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.638942 (E_RNA) where: Base-Base interactions energy: -567.497 where: short stacking energy: -241.973 Base-Backbone interact. energy: -0.122 local terms energy: -252.020765 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -69.075 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -798.318205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.318205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.535814 (E_RNA) where: Base-Base interactions energy: -548.448 where: short stacking energy: -213.773 Base-Backbone interact. energy: -0.249 local terms energy: -249.838095 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -63.474 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -805.947810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.947810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.284777 (E_RNA) where: Base-Base interactions energy: -556.579 where: short stacking energy: -233.769 Base-Backbone interact. energy: -1.585 local terms energy: -248.121645 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -74.455 Dist. restrs. and SS energy: 0.337 (S_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: 435 Temperature: 1.100000 Total energy: -744.476637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.476637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.229734 (E_RNA) where: Base-Base interactions energy: -513.887 where: short stacking energy: -215.785 Base-Backbone interact. energy: -1.371 local terms energy: -229.970809 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: 0.753 (S_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: 435 Temperature: 1.150000 Total energy: -749.148434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.148434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.267832 (E_RNA) where: Base-Base interactions energy: -506.905 where: short stacking energy: -227.644 Base-Backbone interact. energy: -0.500 local terms energy: -241.862582 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -66.882 Dist. restrs. and SS energy: 0.119 (S_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: 435 Temperature: 1.200000 Total energy: -685.506211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.506211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.903909 (E_RNA) where: Base-Base interactions energy: -473.513 where: short stacking energy: -188.647 Base-Backbone interact. energy: -0.167 local terms energy: -212.223899 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.398 (S_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: 435 Temperature: 1.250000 Total energy: -685.188290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.188290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.602219 (E_RNA) where: Base-Base interactions energy: -488.838 where: short stacking energy: -201.010 Base-Backbone interact. energy: 2.512 local terms energy: -199.275976 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -659.587088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.587088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.252285 (E_RNA) where: Base-Base interactions energy: -450.714 where: short stacking energy: -178.956 Base-Backbone interact. energy: 0.167 local terms energy: -209.704765 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -638.191520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.191520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.221954 (E_RNA) where: Base-Base interactions energy: -454.669 where: short stacking energy: -175.925 Base-Backbone interact. energy: 0.815 local terms energy: -185.367834 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 1.030 (S_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: 436 Temperature: 0.900000 Total energy: -891.869912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.869912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.510184 (E_RNA) where: Base-Base interactions energy: -641.835 where: short stacking energy: -252.973 Base-Backbone interact. energy: -1.228 local terms energy: -249.447028 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -68.347 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. 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: -844.812561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.812561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.970154 (E_RNA) where: Base-Base interactions energy: -599.803 where: short stacking energy: -243.458 Base-Backbone interact. energy: -0.435 local terms energy: -244.732140 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -819.559730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.559730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.082277 (E_RNA) where: Base-Base interactions energy: -569.835 where: short stacking energy: -227.464 Base-Backbone interact. energy: -1.014 local terms energy: -249.233130 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -791.380300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.380300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.059625 (E_RNA) where: Base-Base interactions energy: -549.570 where: short stacking energy: -233.158 Base-Backbone interact. energy: -0.157 local terms energy: -243.332807 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: 1.679 (S_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: 436 Temperature: 1.100000 Total energy: -747.725003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.725003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.169789 (E_RNA) where: Base-Base interactions energy: -504.685 where: short stacking energy: -215.713 Base-Backbone interact. energy: -1.382 local terms energy: -242.102148 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -66.909 Dist. restrs. and SS energy: 0.445 (S_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: -736.879900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.879900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.588639 (E_RNA) where: Base-Base interactions energy: -505.216 where: short stacking energy: -219.991 Base-Backbone interact. energy: -0.574 local terms energy: -231.798773 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -66.801 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -684.081536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.081536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.489838 (E_RNA) where: Base-Base interactions energy: -469.919 where: short stacking energy: -196.847 Base-Backbone interact. energy: -0.093 local terms energy: -214.478719 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.408 (S_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: 436 Temperature: 1.250000 Total energy: -708.170469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.170469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.120565 (E_RNA) where: Base-Base interactions energy: -499.600 where: short stacking energy: -220.875 Base-Backbone interact. energy: -0.710 local terms energy: -208.809813 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -646.217403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.217403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.580296 (E_RNA) where: Base-Base interactions energy: -464.633 where: short stacking energy: -184.592 Base-Backbone interact. energy: -0.710 local terms energy: -181.237168 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -640.564974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.564974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.461900 (E_RNA) where: Base-Base interactions energy: -436.275 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.662 local terms energy: -204.524899 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.897 (S_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: 437 Temperature: 0.900000 Total energy: -887.884391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.884391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.013088 (E_RNA) where: Base-Base interactions energy: -631.325 where: short stacking energy: -258.817 Base-Backbone interact. energy: -1.578 local terms energy: -256.110658 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -74.025 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -827.796558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.796558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.967649 (E_RNA) where: Base-Base interactions energy: -570.796 where: short stacking energy: -243.469 Base-Backbone interact. energy: -2.088 local terms energy: -255.084086 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -71.600 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -830.897977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.897977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.295417 (E_RNA) where: Base-Base interactions energy: -580.113 where: short stacking energy: -244.346 Base-Backbone interact. energy: -0.873 local terms energy: -250.309554 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -830.656702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.656702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.308000 (E_RNA) where: Base-Base interactions energy: -576.508 where: short stacking energy: -253.263 Base-Backbone interact. energy: -0.406 local terms energy: -254.393939 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -68.354 Dist. restrs. and SS energy: 0.651 (S_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: 437 Temperature: 1.100000 Total energy: -766.330567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.330567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.002334 (E_RNA) where: Base-Base interactions energy: -536.356 where: short stacking energy: -216.289 Base-Backbone interact. energy: -2.458 local terms energy: -228.188268 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: 0.672 (S_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: 437 Temperature: 1.150000 Total energy: -736.942135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.942135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.586034 (E_RNA) where: Base-Base interactions energy: -511.588 where: short stacking energy: -213.499 Base-Backbone interact. energy: 1.111 local terms energy: -227.108491 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -58.573 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -690.593104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.593104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.349394 (E_RNA) where: Base-Base interactions energy: -472.330 where: short stacking energy: -201.004 Base-Backbone interact. energy: -0.097 local terms energy: -218.922103 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 0.756 (S_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: -690.154175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.154175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.539522 (E_RNA) where: Base-Base interactions energy: -492.833 where: short stacking energy: -208.222 Base-Backbone interact. energy: 0.277 local terms energy: -197.983704 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -679.883589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.883589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.502428 (E_RNA) where: Base-Base interactions energy: -468.751 where: short stacking energy: -191.717 Base-Backbone interact. energy: -1.932 local terms energy: -209.819191 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -54.168 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -603.808979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.808979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.126444 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -163.257 Base-Backbone interact. energy: -1.504 local terms energy: -204.071801 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 1.317 (S_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: 438 Temperature: 0.900000 Total energy: -881.193181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.193181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.624468 (E_RNA) where: Base-Base interactions energy: -629.635 where: short stacking energy: -255.308 Base-Backbone interact. energy: -0.901 local terms energy: -251.087944 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -844.877167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.877167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.097804 (E_RNA) where: Base-Base interactions energy: -590.951 where: short stacking energy: -258.952 Base-Backbone interact. energy: 3.296 local terms energy: -257.442505 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -69.834 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -828.402939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.402939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.679641 (E_RNA) where: Base-Base interactions energy: -582.820 where: short stacking energy: -241.433 Base-Backbone interact. energy: -0.722 local terms energy: -245.137429 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -69.981 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -795.926702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.926702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.307513 (E_RNA) where: Base-Base interactions energy: -522.587 where: short stacking energy: -222.733 Base-Backbone interact. energy: -2.144 local terms energy: -271.576546 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: 0.381 (S_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: 438 Temperature: 1.100000 Total energy: -763.730930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.730930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.027601 (E_RNA) where: Base-Base interactions energy: -529.156 where: short stacking energy: -223.845 Base-Backbone interact. energy: 1.226 local terms energy: -236.098106 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -64.188 Dist. restrs. and SS energy: 0.297 (S_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: 438 Temperature: 1.150000 Total energy: -727.188597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.188597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.772821 (E_RNA) where: Base-Base interactions energy: -493.659 where: short stacking energy: -213.136 Base-Backbone interact. energy: 0.200 local terms energy: -234.313562 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -707.038007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.038007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.393803 (E_RNA) where: Base-Base interactions energy: -499.345 where: short stacking energy: -216.560 Base-Backbone interact. energy: -0.427 local terms energy: -207.621246 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 0.356 (S_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: -689.225326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.225326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.693571 (E_RNA) where: Base-Base interactions energy: -495.009 where: short stacking energy: -193.345 Base-Backbone interact. energy: 6.934 local terms energy: -201.618522 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -659.280564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.280564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.284063 (E_RNA) where: Base-Base interactions energy: -467.279 where: short stacking energy: -200.259 Base-Backbone interact. energy: -0.288 local terms energy: -192.717621 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -588.451299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.451299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.322321 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -161.235 Base-Backbone interact. energy: 2.596 local terms energy: -160.988273 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.871 (S_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: 439 Temperature: 0.900000 Total energy: -899.880026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.880026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.414874 (E_RNA) where: Base-Base interactions energy: -649.482 where: short stacking energy: -255.072 Base-Backbone interact. energy: 0.398 local terms energy: -251.330346 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -72.762 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -851.380930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.380930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.682270 (E_RNA) where: Base-Base interactions energy: -592.101 where: short stacking energy: -248.722 Base-Backbone interact. energy: 0.677 local terms energy: -260.257753 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -71.537 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -802.418070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.418070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.889941 (E_RNA) where: Base-Base interactions energy: -556.065 where: short stacking energy: -233.783 Base-Backbone interact. energy: 1.738 local terms energy: -248.563704 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -60.301 Dist. restrs. and SS energy: 0.472 (S_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: 439 Temperature: 1.050000 Total energy: -783.809537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.809537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.913316 (E_RNA) where: Base-Base interactions energy: -537.448 where: short stacking energy: -233.034 Base-Backbone interact. energy: -1.649 local terms energy: -245.815912 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -758.016356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.016356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.285156 (E_RNA) where: Base-Base interactions energy: -535.382 where: short stacking energy: -230.496 Base-Backbone interact. energy: 0.123 local terms energy: -224.025888 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -69.627 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -721.465913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.465913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.147370 (E_RNA) where: Base-Base interactions energy: -493.886 where: short stacking energy: -207.291 Base-Backbone interact. energy: 4.953 local terms energy: -233.214822 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: 0.681 (S_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: 439 Temperature: 1.200000 Total energy: -713.714369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.714369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.014923 (E_RNA) where: Base-Base interactions energy: -502.271 where: short stacking energy: -205.202 Base-Backbone interact. energy: -1.704 local terms energy: -210.040778 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 0.301 (S_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: 439 Temperature: 1.250000 Total energy: -666.443736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.443736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.657793 (E_RNA) where: Base-Base interactions energy: -462.007 where: short stacking energy: -204.277 Base-Backbone interact. energy: 0.486 local terms energy: -206.136930 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -662.818610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.818610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.413786 (E_RNA) where: Base-Base interactions energy: -460.599 where: short stacking energy: -182.866 Base-Backbone interact. energy: -0.857 local terms energy: -201.957902 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -615.629404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.629404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.284376 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -170.081 Base-Backbone interact. energy: 0.078 local terms energy: -182.669406 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -873.481213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.481213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.934236 (E_RNA) where: Base-Base interactions energy: -604.772 where: short stacking energy: -253.172 Base-Backbone interact. energy: -0.859 local terms energy: -268.303534 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -868.914595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.914595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.101559 (E_RNA) where: Base-Base interactions energy: -627.426 where: short stacking energy: -249.500 Base-Backbone interact. energy: -1.932 local terms energy: -239.744279 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -67.710 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -817.101593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.101593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.671942 (E_RNA) where: Base-Base interactions energy: -604.797 where: short stacking energy: -240.814 Base-Backbone interact. energy: -0.620 local terms energy: -212.254821 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -61.797 Dist. restrs. and SS energy: 0.570 (S_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: 440 Temperature: 1.050000 Total energy: -778.509713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.509713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.163490 (E_RNA) where: Base-Base interactions energy: -539.961 where: short stacking energy: -222.818 Base-Backbone interact. energy: -0.682 local terms energy: -238.520834 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -742.899294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.899294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.950226 (E_RNA) where: Base-Base interactions energy: -516.667 where: short stacking energy: -211.183 Base-Backbone interact. energy: -1.607 local terms energy: -225.675621 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -62.215 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -715.870524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.870524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.044941 (E_RNA) where: Base-Base interactions energy: -503.535 where: short stacking energy: -212.058 Base-Backbone interact. energy: 0.391 local terms energy: -212.901429 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.174 (S_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: 440 Temperature: 1.200000 Total energy: -685.881828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.881828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.876253 (E_RNA) where: Base-Base interactions energy: -468.467 where: short stacking energy: -184.504 Base-Backbone interact. energy: -1.296 local terms energy: -217.112950 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.994 (S_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: 440 Temperature: 1.250000 Total energy: -655.957406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.957406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.776952 (E_RNA) where: Base-Base interactions energy: -454.891 where: short stacking energy: -184.236 Base-Backbone interact. energy: -0.757 local terms energy: -201.129465 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -645.285171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.285171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.078081 (E_RNA) where: Base-Base interactions energy: -453.829 where: short stacking energy: -173.844 Base-Backbone interact. energy: 0.177 local terms energy: -192.426674 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -652.109121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.109121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.437642 (E_RNA) where: Base-Base interactions energy: -453.594 where: short stacking energy: -191.766 Base-Backbone interact. energy: -0.724 local terms energy: -198.119445 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -870.174565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.174565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.440663 (E_RNA) where: Base-Base interactions energy: -602.768 where: short stacking energy: -256.510 Base-Backbone interact. energy: -0.568 local terms energy: -267.104145 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: 0.266 (S_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: 441 Temperature: 0.950000 Total energy: -859.100035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.100035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.505475 (E_RNA) where: Base-Base interactions energy: -615.924 where: short stacking energy: -240.839 Base-Backbone interact. energy: 2.919 local terms energy: -246.500722 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -64.075 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -792.046497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.046497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.556783 (E_RNA) where: Base-Base interactions energy: -539.851 where: short stacking energy: -209.807 Base-Backbone interact. energy: -0.691 local terms energy: -252.014805 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -60.766 Dist. restrs. and SS energy: 0.510 (S_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: 441 Temperature: 1.050000 Total energy: -766.848696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.848696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.140071 (E_RNA) where: Base-Base interactions energy: -518.454 where: short stacking energy: -215.579 Base-Backbone interact. energy: -1.773 local terms energy: -246.913766 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -756.461214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.461214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.475204 (E_RNA) where: Base-Base interactions energy: -519.771 where: short stacking energy: -215.124 Base-Backbone interact. energy: -1.370 local terms energy: -236.333690 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -738.429351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.429351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.804452 (E_RNA) where: Base-Base interactions energy: -519.989 where: short stacking energy: -222.005 Base-Backbone interact. energy: -1.964 local terms energy: -218.851194 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -63.295 Dist. restrs. and SS energy: 2.375 (S_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: 441 Temperature: 1.200000 Total energy: -699.655526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.655526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.596294 (E_RNA) where: Base-Base interactions energy: -487.300 where: short stacking energy: -197.863 Base-Backbone interact. energy: -0.098 local terms energy: -213.198304 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.941 (S_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: 441 Temperature: 1.250000 Total energy: -631.661640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.661640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.515280 (E_RNA) where: Base-Base interactions energy: -425.216 where: short stacking energy: -185.544 Base-Backbone interact. energy: 0.205 local terms energy: -207.503677 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -645.367983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.367983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.813525 (E_RNA) where: Base-Base interactions energy: -457.648 where: short stacking energy: -180.209 Base-Backbone interact. energy: -0.742 local terms energy: -187.423502 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -648.681953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.681953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.223135 (E_RNA) where: Base-Base interactions energy: -450.417 where: short stacking energy: -176.227 Base-Backbone interact. energy: -2.417 local terms energy: -196.389841 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.541 (S_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: 442 Temperature: 0.900000 Total energy: -895.167692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.167692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.856155 (E_RNA) where: Base-Base interactions energy: -635.926 where: short stacking energy: -248.563 Base-Backbone interact. energy: -1.891 local terms energy: -259.038355 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -61.045 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -840.362356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.362356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.519691 (E_RNA) where: Base-Base interactions energy: -589.228 where: short stacking energy: -244.153 Base-Backbone interact. energy: -0.201 local terms energy: -251.090170 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -817.115819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.115819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.530639 (E_RNA) where: Base-Base interactions energy: -572.952 where: short stacking energy: -250.042 Base-Backbone interact. energy: 0.273 local terms energy: -244.852255 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -68.474 Dist. restrs. and SS energy: 0.415 (S_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: 442 Temperature: 1.050000 Total energy: -763.102751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.102751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.728290 (E_RNA) where: Base-Base interactions energy: -551.300 where: short stacking energy: -225.984 Base-Backbone interact. energy: -0.524 local terms energy: -211.904312 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -58.673 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -757.375416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.375416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.054278 (E_RNA) where: Base-Base interactions energy: -532.079 where: short stacking energy: -224.165 Base-Backbone interact. energy: -3.710 local terms energy: -222.265504 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -757.509442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.509442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.741183 (E_RNA) where: Base-Base interactions energy: -538.929 where: short stacking energy: -229.394 Base-Backbone interact. energy: -0.511 local terms energy: -218.300690 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -63.163 Dist. restrs. and SS energy: 0.232 (S_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: 442 Temperature: 1.200000 Total energy: -715.525947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.525947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.911607 (E_RNA) where: Base-Base interactions energy: -492.524 where: short stacking energy: -213.262 Base-Backbone interact. energy: -1.055 local terms energy: -222.332112 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -651.204546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.204546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.657109 (E_RNA) where: Base-Base interactions energy: -456.335 where: short stacking energy: -172.111 Base-Backbone interact. energy: 0.012 local terms energy: -195.333634 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -641.408564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.408564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.623312 (E_RNA) where: Base-Base interactions energy: -456.890 where: short stacking energy: -190.862 Base-Backbone interact. energy: 0.137 local terms energy: -189.870830 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -576.733682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.733682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.219343 (E_RNA) where: Base-Base interactions energy: -406.453 where: short stacking energy: -165.006 Base-Backbone interact. energy: 0.862 local terms energy: -173.628663 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 2.486 (S_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: 443 Temperature: 0.900000 Total energy: -866.758383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.758383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.560558 (E_RNA) where: Base-Base interactions energy: -617.491 where: short stacking energy: -252.566 Base-Backbone interact. energy: 0.210 local terms energy: -250.279771 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -67.413 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -840.580921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.580921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.024061 (E_RNA) where: Base-Base interactions energy: -579.182 where: short stacking energy: -256.062 Base-Backbone interact. energy: 0.963 local terms energy: -262.804517 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -71.101 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -844.094132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.094132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.447757 (E_RNA) where: Base-Base interactions energy: -593.131 where: short stacking energy: -249.783 Base-Backbone interact. energy: -1.354 local terms energy: -249.962362 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -73.023 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -776.569186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.569186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.938985 (E_RNA) where: Base-Base interactions energy: -550.375 where: short stacking energy: -210.820 Base-Backbone interact. energy: -1.090 local terms energy: -225.474284 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -63.408 Dist. restrs. and SS energy: 0.370 (S_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: 443 Temperature: 1.100000 Total energy: -741.847172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.847172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.439002 (E_RNA) where: Base-Base interactions energy: -515.127 where: short stacking energy: -200.530 Base-Backbone interact. energy: 0.193 local terms energy: -227.504956 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -56.192 Dist. restrs. and SS energy: 0.592 (S_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: 443 Temperature: 1.150000 Total energy: -742.764158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.764158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.006700 (E_RNA) where: Base-Base interactions energy: -508.541 where: short stacking energy: -208.703 Base-Backbone interact. energy: -1.630 local terms energy: -232.835472 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -706.552851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.552851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.919339 (E_RNA) where: Base-Base interactions energy: -489.566 where: short stacking energy: -200.780 Base-Backbone interact. energy: 1.081 local terms energy: -218.435090 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -653.584707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.584707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.887784 (E_RNA) where: Base-Base interactions energy: -459.791 where: short stacking energy: -188.172 Base-Backbone interact. energy: -0.638 local terms energy: -195.458700 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -647.591156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.591156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.057492 (E_RNA) where: Base-Base interactions energy: -454.569 where: short stacking energy: -185.002 Base-Backbone interact. energy: -0.713 local terms energy: -192.775292 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -604.440166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.440166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.358015 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -158.690 Base-Backbone interact. energy: -1.440 local terms energy: -181.175350 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.918 (S_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: 444 Temperature: 0.900000 Total energy: -855.136118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.136118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.729153 (E_RNA) where: Base-Base interactions energy: -604.189 where: short stacking energy: -243.246 Base-Backbone interact. energy: -2.107 local terms energy: -249.433000 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -67.276 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -826.799140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.799140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.299951 (E_RNA) where: Base-Base interactions energy: -579.960 where: short stacking energy: -250.196 Base-Backbone interact. energy: -0.660 local terms energy: -246.679373 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -62.437 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -825.494614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.494614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.854320 (E_RNA) where: Base-Base interactions energy: -586.398 where: short stacking energy: -234.992 Base-Backbone interact. energy: -0.205 local terms energy: -239.251263 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -63.473 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -770.903592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.903592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.403485 (E_RNA) where: Base-Base interactions energy: -525.783 where: short stacking energy: -237.305 Base-Backbone interact. energy: 4.294 local terms energy: -249.915152 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -63.311 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -735.789684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.789684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.325943 (E_RNA) where: Base-Base interactions energy: -531.027 where: short stacking energy: -214.770 Base-Backbone interact. energy: -0.564 local terms energy: -204.735372 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -56.894 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -761.219039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.219039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.222337 (E_RNA) where: Base-Base interactions energy: -531.291 where: short stacking energy: -214.713 Base-Backbone interact. energy: -1.759 local terms energy: -229.172713 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -59.714 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -695.136571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.136571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.749707 (E_RNA) where: Base-Base interactions energy: -469.306 where: short stacking energy: -187.395 Base-Backbone interact. energy: -0.534 local terms energy: -225.909508 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -684.313549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.313549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.061868 (E_RNA) where: Base-Base interactions energy: -480.635 where: short stacking energy: -191.327 Base-Backbone interact. energy: 0.393 local terms energy: -204.820052 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -650.695717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.695717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.429039 (E_RNA) where: Base-Base interactions energy: -452.334 where: short stacking energy: -177.197 Base-Backbone interact. energy: -0.705 local terms energy: -198.389932 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -601.781240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.781240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.290471 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -171.129 Base-Backbone interact. energy: 3.102 local terms energy: -189.098015 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 1.509 (S_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: 445 Temperature: 0.900000 Total energy: -871.495114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.495114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.961850 (E_RNA) where: Base-Base interactions energy: -617.486 where: short stacking energy: -243.751 Base-Backbone interact. energy: -1.311 local terms energy: -253.164234 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -856.226040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.226040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.459946 (E_RNA) where: Base-Base interactions energy: -592.358 where: short stacking energy: -245.745 Base-Backbone interact. energy: -1.163 local terms energy: -262.938284 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -67.781 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -832.421059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.421059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.851078 (E_RNA) where: Base-Base interactions energy: -575.853 where: short stacking energy: -247.249 Base-Backbone interact. energy: 0.825 local terms energy: -257.822304 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -71.928 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -788.079407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.079407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.460555 (E_RNA) where: Base-Base interactions energy: -536.823 where: short stacking energy: -241.122 Base-Backbone interact. energy: 2.035 local terms energy: -253.672072 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -64.728 Dist. restrs. and SS energy: 0.381 (S_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: 445 Temperature: 1.100000 Total energy: -758.297980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.297980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.915418 (E_RNA) where: Base-Base interactions energy: -526.742 where: short stacking energy: -217.667 Base-Backbone interact. energy: -1.766 local terms energy: -230.407504 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -58.053 Dist. restrs. and SS energy: 0.617 (S_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: 445 Temperature: 1.150000 Total energy: -708.573413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.573413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.989550 (E_RNA) where: Base-Base interactions energy: -515.634 where: short stacking energy: -200.029 Base-Backbone interact. energy: -0.632 local terms energy: -192.723778 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -662.436814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.436814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.313148 (E_RNA) where: Base-Base interactions energy: -458.661 where: short stacking energy: -183.050 Base-Backbone interact. energy: -0.661 local terms energy: -203.990950 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.876 (S_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: -696.683349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.683349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.310713 (E_RNA) where: Base-Base interactions energy: -478.470 where: short stacking energy: -206.678 Base-Backbone interact. energy: 0.907 local terms energy: -219.748320 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -61.985 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -648.340442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.340442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.494456 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -185.931 Base-Backbone interact. energy: -1.478 local terms energy: -204.963267 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -633.463799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.463799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.627231 (E_RNA) where: Base-Base interactions energy: -465.926 where: short stacking energy: -188.513 Base-Backbone interact. energy: -0.130 local terms energy: -167.571993 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -884.205576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.205576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.944890 (E_RNA) where: Base-Base interactions energy: -641.312 where: short stacking energy: -257.992 Base-Backbone interact. energy: -2.640 local terms energy: -240.992356 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -67.342 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -835.114407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.114407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.043665 (E_RNA) where: Base-Base interactions energy: -588.868 where: short stacking energy: -243.739 Base-Backbone interact. energy: -0.598 local terms energy: -246.577280 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -63.169 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -815.482105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.482105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.249428 (E_RNA) where: Base-Base interactions energy: -561.653 where: short stacking energy: -248.729 Base-Backbone interact. energy: 1.701 local terms energy: -256.297147 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -69.095 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -757.007250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.007250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.365287 (E_RNA) where: Base-Base interactions energy: -540.889 where: short stacking energy: -232.814 Base-Backbone interact. energy: 1.991 local terms energy: -218.467293 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -62.982 Dist. restrs. and SS energy: 0.358 (S_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: 446 Temperature: 1.100000 Total energy: -757.500184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.500184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.913242 (E_RNA) where: Base-Base interactions energy: -545.196 where: short stacking energy: -221.404 Base-Backbone interact. energy: -0.807 local terms energy: -211.910767 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -59.760 Dist. restrs. and SS energy: 0.413 (S_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: 446 Temperature: 1.150000 Total energy: -711.269395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.269395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.343954 (E_RNA) where: Base-Base interactions energy: -497.875 where: short stacking energy: -214.517 Base-Backbone interact. energy: -0.662 local terms energy: -213.806227 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -57.247 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -700.000526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.000526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.165124 (E_RNA) where: Base-Base interactions energy: -473.233 where: short stacking energy: -201.236 Base-Backbone interact. energy: -2.756 local terms energy: -224.175613 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: 0.165 (S_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: -688.916704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.916704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.464228 (E_RNA) where: Base-Base interactions energy: -486.028 where: short stacking energy: -195.918 Base-Backbone interact. energy: 0.147 local terms energy: -203.583290 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -647.252971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.252971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.318430 (E_RNA) where: Base-Base interactions energy: -448.450 where: short stacking energy: -179.932 Base-Backbone interact. energy: -0.865 local terms energy: -199.003179 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -653.053463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.053463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.008361 (E_RNA) where: Base-Base interactions energy: -456.710 where: short stacking energy: -193.056 Base-Backbone interact. energy: -1.578 local terms energy: -195.719874 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -873.769544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.769544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.519787 (E_RNA) where: Base-Base interactions energy: -629.928 where: short stacking energy: -254.587 Base-Backbone interact. energy: -1.051 local terms energy: -243.541147 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -67.864 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -835.278175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.278175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.731241 (E_RNA) where: Base-Base interactions energy: -591.843 where: short stacking energy: -243.985 Base-Backbone interact. energy: -0.883 local terms energy: -243.005176 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -65.641 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -841.740932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.740932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.960361 (E_RNA) where: Base-Base interactions energy: -601.317 where: short stacking energy: -239.351 Base-Backbone interact. energy: -0.625 local terms energy: -240.018885 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -62.866 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -791.746554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.746554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.112032 (E_RNA) where: Base-Base interactions energy: -550.107 where: short stacking energy: -227.011 Base-Backbone interact. energy: 1.602 local terms energy: -243.606402 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -61.799 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -759.728370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.728370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.283308 (E_RNA) where: Base-Base interactions energy: -535.460 where: short stacking energy: -217.222 Base-Backbone interact. energy: -0.814 local terms energy: -224.009381 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -62.831 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -716.728339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.728339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.108230 (E_RNA) where: Base-Base interactions energy: -502.625 where: short stacking energy: -214.655 Base-Backbone interact. energy: -1.703 local terms energy: -212.780563 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: 0.380 (S_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: -716.846003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.846003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.139796 (E_RNA) where: Base-Base interactions energy: -487.101 where: short stacking energy: -200.336 Base-Backbone interact. energy: 0.397 local terms energy: -230.436184 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -688.723340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.723340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.648950 (E_RNA) where: Base-Base interactions energy: -454.419 where: short stacking energy: -173.186 Base-Backbone interact. energy: -1.265 local terms energy: -233.964788 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -61.878 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -653.555766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.555766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.170283 (E_RNA) where: Base-Base interactions energy: -480.015 where: short stacking energy: -196.218 Base-Backbone interact. energy: 1.331 local terms energy: -175.485994 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -629.831439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.831439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.686456 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.721 local terms energy: -193.656487 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.855 (S_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: 448 Temperature: 0.900000 Total energy: -858.658024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.658024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.526944 (E_RNA) where: Base-Base interactions energy: -604.850 where: short stacking energy: -250.782 Base-Backbone interact. energy: -1.020 local terms energy: -253.657217 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -68.623 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -843.522421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.522421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.792319 (E_RNA) where: Base-Base interactions energy: -590.508 where: short stacking energy: -255.760 Base-Backbone interact. energy: -1.889 local terms energy: -252.395146 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -67.189 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -843.961926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.961926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.690137 (E_RNA) where: Base-Base interactions energy: -592.396 where: short stacking energy: -231.028 Base-Backbone interact. energy: -0.157 local terms energy: -252.137116 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -64.977 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -803.501269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.501269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.899952 (E_RNA) where: Base-Base interactions energy: -565.573 where: short stacking energy: -242.966 Base-Backbone interact. energy: 0.438 local terms energy: -238.765498 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -65.623 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -766.326231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.326231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.608948 (E_RNA) where: Base-Base interactions energy: -558.032 where: short stacking energy: -225.800 Base-Backbone interact. energy: -0.946 local terms energy: -207.631548 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -749.406437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.406437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.865315 (E_RNA) where: Base-Base interactions energy: -532.631 where: short stacking energy: -220.248 Base-Backbone interact. energy: 0.380 local terms energy: -217.614708 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -700.393417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.393417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.621765 (E_RNA) where: Base-Base interactions energy: -489.659 where: short stacking energy: -197.754 Base-Backbone interact. energy: 0.405 local terms energy: -211.367544 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.228 (S_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: 448 Temperature: 1.250000 Total energy: -673.763004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.763004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.733067 (E_RNA) where: Base-Base interactions energy: -468.105 where: short stacking energy: -196.850 Base-Backbone interact. energy: -1.895 local terms energy: -204.733509 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -658.861295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.861295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.393230 (E_RNA) where: Base-Base interactions energy: -456.601 where: short stacking energy: -185.320 Base-Backbone interact. energy: -0.053 local terms energy: -202.738929 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -609.640261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.640261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.117566 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.437 local terms energy: -184.829147 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.477 (S_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: 449 Temperature: 0.900000 Total energy: -869.201729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.201729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.627538 (E_RNA) where: Base-Base interactions energy: -609.008 where: short stacking energy: -234.962 Base-Backbone interact. energy: -1.101 local terms energy: -259.518848 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -59.612 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -845.858639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.858639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.409003 (E_RNA) where: Base-Base interactions energy: -598.148 where: short stacking energy: -250.794 Base-Backbone interact. energy: -0.315 local terms energy: -247.945590 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -68.777 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -865.586212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.586212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.960308 (E_RNA) where: Base-Base interactions energy: -611.166 where: short stacking energy: -237.951 Base-Backbone interact. energy: 1.158 local terms energy: -255.951895 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -70.279 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -820.938479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.938479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.370856 (E_RNA) where: Base-Base interactions energy: -584.711 where: short stacking energy: -230.878 Base-Backbone interact. energy: -2.932 local terms energy: -233.727951 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -63.872 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -749.898126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.898126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.373521 (E_RNA) where: Base-Base interactions energy: -524.636 where: short stacking energy: -228.672 Base-Backbone interact. energy: -0.691 local terms energy: -225.046919 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -56.146 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -729.931778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.931778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.580344 (E_RNA) where: Base-Base interactions energy: -497.227 where: short stacking energy: -206.798 Base-Backbone interact. energy: -1.261 local terms energy: -232.092252 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -699.842955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.842955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.456090 (E_RNA) where: Base-Base interactions energy: -477.138 where: short stacking energy: -185.462 Base-Backbone interact. energy: -1.093 local terms energy: -222.224781 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 0.613 (S_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: 449 Temperature: 1.250000 Total energy: -686.268226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.268226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.934235 (E_RNA) where: Base-Base interactions energy: -487.568 where: short stacking energy: -195.215 Base-Backbone interact. energy: 0.984 local terms energy: -200.350511 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -628.902214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.902214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.033444 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -173.248 Base-Backbone interact. energy: -1.257 local terms energy: -212.211047 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -643.384519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.384519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.041399 (E_RNA) where: Base-Base interactions energy: -459.525 where: short stacking energy: -182.771 Base-Backbone interact. energy: -0.707 local terms energy: -183.809285 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -872.169898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.169898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.402910 (E_RNA) where: Base-Base interactions energy: -621.272 where: short stacking energy: -246.265 Base-Backbone interact. energy: -1.192 local terms energy: -249.938803 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -844.786250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.786250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.907368 (E_RNA) where: Base-Base interactions energy: -594.046 where: short stacking energy: -251.540 Base-Backbone interact. energy: -0.933 local terms energy: -249.928719 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -72.867 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -847.769471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.769471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.425328 (E_RNA) where: Base-Base interactions energy: -600.513 where: short stacking energy: -244.609 Base-Backbone interact. energy: -1.855 local terms energy: -246.056531 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -827.796158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.796158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.296566 (E_RNA) where: Base-Base interactions energy: -578.973 where: short stacking energy: -238.411 Base-Backbone interact. energy: -1.798 local terms energy: -247.524772 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -70.609 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -731.018114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.018114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.756874 (E_RNA) where: Base-Base interactions energy: -504.219 where: short stacking energy: -209.743 Base-Backbone interact. energy: -0.684 local terms energy: -226.853567 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -54.988 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -747.403604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.403604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.482435 (E_RNA) where: Base-Base interactions energy: -531.638 where: short stacking energy: -212.081 Base-Backbone interact. energy: -0.529 local terms energy: -216.316155 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -64.980 Dist. restrs. and SS energy: 1.079 (S_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: 450 Temperature: 1.200000 Total energy: -727.095695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.095695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.970044 (E_RNA) where: Base-Base interactions energy: -505.311 where: short stacking energy: -203.917 Base-Backbone interact. energy: 1.130 local terms energy: -223.789037 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -684.354231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.354231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.925655 (E_RNA) where: Base-Base interactions energy: -478.880 where: short stacking energy: -187.813 Base-Backbone interact. energy: -0.293 local terms energy: -205.751777 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -683.051383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.051383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.224345 (E_RNA) where: Base-Base interactions energy: -473.345 where: short stacking energy: -181.712 Base-Backbone interact. energy: -0.557 local terms energy: -210.322359 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -631.994148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.994148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.866623 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -183.376 Base-Backbone interact. energy: -0.585 local terms energy: -206.012884 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -874.504962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.504962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.803216 (E_RNA) where: Base-Base interactions energy: -626.787 where: short stacking energy: -240.569 Base-Backbone interact. energy: -1.407 local terms energy: -246.609055 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -60.844 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -870.383356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.383356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.426069 (E_RNA) where: Base-Base interactions energy: -611.936 where: short stacking energy: -239.474 Base-Backbone interact. energy: -1.384 local terms energy: -258.105718 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -68.141 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -811.211026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.211026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.755003 (E_RNA) where: Base-Base interactions energy: -562.285 where: short stacking energy: -235.117 Base-Backbone interact. energy: -0.551 local terms energy: -248.919220 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -66.091 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -833.976410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.976410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.751259 (E_RNA) where: Base-Base interactions energy: -586.826 where: short stacking energy: -240.913 Base-Backbone interact. energy: -0.702 local terms energy: -247.222979 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -737.418729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.418729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.898877 (E_RNA) where: Base-Base interactions energy: -512.254 where: short stacking energy: -201.270 Base-Backbone interact. energy: -0.460 local terms energy: -225.184347 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -59.200 Dist. restrs. and SS energy: 0.480 (S_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: 451 Temperature: 1.150000 Total energy: -718.272077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.272077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.446983 (E_RNA) where: Base-Base interactions energy: -491.133 where: short stacking energy: -197.344 Base-Backbone interact. energy: 1.773 local terms energy: -229.087126 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -735.390480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.390480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.820321 (E_RNA) where: Base-Base interactions energy: -514.937 where: short stacking energy: -215.749 Base-Backbone interact. energy: -0.082 local terms energy: -220.801259 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -61.342 Dist. restrs. and SS energy: 0.430 (S_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: -667.663615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.663615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.793973 (E_RNA) where: Base-Base interactions energy: -464.596 where: short stacking energy: -179.350 Base-Backbone interact. energy: -0.684 local terms energy: -203.514547 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -632.312351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.312351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.184518 (E_RNA) where: Base-Base interactions energy: -449.058 where: short stacking energy: -174.269 Base-Backbone interact. energy: 1.071 local terms energy: -185.197727 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -651.796924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.796924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.255818 (E_RNA) where: Base-Base interactions energy: -470.886 where: short stacking energy: -186.974 Base-Backbone interact. energy: -1.111 local terms energy: -180.258781 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.459 (S_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: 452 Temperature: 0.900000 Total energy: -867.827338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.827338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.049879 (E_RNA) where: Base-Base interactions energy: -635.209 where: short stacking energy: -253.440 Base-Backbone interact. energy: -0.993 local terms energy: -231.847896 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -68.336 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -859.433810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.433810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.618524 (E_RNA) where: Base-Base interactions energy: -596.471 where: short stacking energy: -238.893 Base-Backbone interact. energy: -4.158 local terms energy: -258.989747 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -70.017 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. 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: -872.217707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.217707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.551722 (E_RNA) where: Base-Base interactions energy: -626.740 where: short stacking energy: -250.461 Base-Backbone interact. energy: -1.489 local terms energy: -244.321993 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -813.294687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.294687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.742774 (E_RNA) where: Base-Base interactions energy: -569.097 where: short stacking energy: -245.185 Base-Backbone interact. energy: -0.255 local terms energy: -244.390014 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -70.051 Dist. restrs. and SS energy: 0.448 (S_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: 452 Temperature: 1.100000 Total energy: -730.313633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.313633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.942982 (E_RNA) where: Base-Base interactions energy: -518.578 where: short stacking energy: -207.247 Base-Backbone interact. energy: 0.689 local terms energy: -213.053684 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -720.562892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.562892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.716812 (E_RNA) where: Base-Base interactions energy: -509.632 where: short stacking energy: -206.318 Base-Backbone interact. energy: -0.596 local terms energy: -211.488632 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -719.210617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.210617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.904549 (E_RNA) where: Base-Base interactions energy: -500.001 where: short stacking energy: -205.887 Base-Backbone interact. energy: -0.734 local terms energy: -219.169667 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.694 (S_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: 452 Temperature: 1.250000 Total energy: -701.726163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.726163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.080090 (E_RNA) where: Base-Base interactions energy: -488.354 where: short stacking energy: -190.578 Base-Backbone interact. energy: -1.174 local terms energy: -212.552481 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -673.503333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.503333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.254728 (E_RNA) where: Base-Base interactions energy: -481.390 where: short stacking energy: -193.235 Base-Backbone interact. energy: -2.073 local terms energy: -190.792134 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -635.597127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.597127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.331810 (E_RNA) where: Base-Base interactions energy: -442.005 where: short stacking energy: -190.997 Base-Backbone interact. energy: -0.152 local terms energy: -194.174910 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.735 (S_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: 453 Temperature: 0.900000 Total energy: -866.058365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.058365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.669407 (E_RNA) where: Base-Base interactions energy: -614.271 where: short stacking energy: -247.636 Base-Backbone interact. energy: -1.938 local terms energy: -250.459876 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -856.844860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.844860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.093894 (E_RNA) where: Base-Base interactions energy: -621.812 where: short stacking energy: -249.270 Base-Backbone interact. energy: -0.621 local terms energy: -234.660636 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -71.877 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -846.587803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.587803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.035079 (E_RNA) where: Base-Base interactions energy: -590.545 where: short stacking energy: -242.462 Base-Backbone interact. energy: -1.226 local terms energy: -255.264358 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -808.222452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.222452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.796621 (E_RNA) where: Base-Base interactions energy: -558.755 where: short stacking energy: -248.732 Base-Backbone interact. energy: -0.071 local terms energy: -249.971448 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -72.863 Dist. restrs. and SS energy: 0.574 (S_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: -767.201894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.201894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.636256 (E_RNA) where: Base-Base interactions energy: -532.415 where: short stacking energy: -216.612 Base-Backbone interact. energy: 0.119 local terms energy: -235.340296 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -68.089 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -722.348347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.348347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.830387 (E_RNA) where: Base-Base interactions energy: -518.595 where: short stacking energy: -214.131 Base-Backbone interact. energy: -1.322 local terms energy: -202.913029 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -705.671386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.671386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.522956 (E_RNA) where: Base-Base interactions energy: -484.958 where: short stacking energy: -207.127 Base-Backbone interact. energy: -2.208 local terms energy: -219.356864 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -680.787780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.787780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.039808 (E_RNA) where: Base-Base interactions energy: -480.936 where: short stacking energy: -187.709 Base-Backbone interact. energy: -0.634 local terms energy: -200.469796 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -662.761762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.761762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.305942 (E_RNA) where: Base-Base interactions energy: -474.517 where: short stacking energy: -186.238 Base-Backbone interact. energy: -0.900 local terms energy: -187.889180 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -651.534446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.534446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.952367 (E_RNA) where: Base-Base interactions energy: -467.499 where: short stacking energy: -190.948 Base-Backbone interact. energy: 0.111 local terms energy: -185.564935 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 1.418 (S_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: 454 Temperature: 0.900000 Total energy: -864.996687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.996687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.290675 (E_RNA) where: Base-Base interactions energy: -611.663 where: short stacking energy: -242.304 Base-Backbone interact. energy: -0.844 local terms energy: -252.783058 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -864.654898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.654898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.998840 (E_RNA) where: Base-Base interactions energy: -598.274 where: short stacking energy: -244.678 Base-Backbone interact. energy: -2.088 local terms energy: -264.636216 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -73.639 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -826.893113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.893113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.352622 (E_RNA) where: Base-Base interactions energy: -581.773 where: short stacking energy: -229.941 Base-Backbone interact. energy: -1.968 local terms energy: -243.612327 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -63.007 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -811.979442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.979442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.267131 (E_RNA) where: Base-Base interactions energy: -574.010 where: short stacking energy: -244.966 Base-Backbone interact. energy: 0.374 local terms energy: -238.631149 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -75.134 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -753.938785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.938785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.630031 (E_RNA) where: Base-Base interactions energy: -528.969 where: short stacking energy: -225.061 Base-Backbone interact. energy: -0.427 local terms energy: -225.233646 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -61.028 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -747.441559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.441559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.944026 (E_RNA) where: Base-Base interactions energy: -515.776 where: short stacking energy: -223.655 Base-Backbone interact. energy: 0.113 local terms energy: -232.281019 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -62.586 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -710.000152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.000152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.649323 (E_RNA) where: Base-Base interactions energy: -488.389 where: short stacking energy: -203.750 Base-Backbone interact. energy: -1.703 local terms energy: -220.557997 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.649 (S_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: -673.835774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.835774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.254180 (E_RNA) where: Base-Base interactions energy: -471.996 where: short stacking energy: -195.182 Base-Backbone interact. energy: 0.185 local terms energy: -203.443356 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -634.566121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.566121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.975312 (E_RNA) where: Base-Base interactions energy: -454.642 where: short stacking energy: -174.635 Base-Backbone interact. energy: 0.911 local terms energy: -181.244158 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -638.175971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.175971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.928761 (E_RNA) where: Base-Base interactions energy: -436.494 where: short stacking energy: -172.191 Base-Backbone interact. energy: -1.269 local terms energy: -201.165838 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.753 (S_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: 455 Temperature: 0.900000 Total energy: -867.458163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.458163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.567256 (E_RNA) where: Base-Base interactions energy: -616.340 where: short stacking energy: -254.458 Base-Backbone interact. energy: -0.198 local terms energy: -252.029684 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -862.298963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.298963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.296601 (E_RNA) where: Base-Base interactions energy: -606.404 where: short stacking energy: -252.601 Base-Backbone interact. energy: -3.430 local terms energy: -253.462718 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -79.352 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -839.958036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.958036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.283357 (E_RNA) where: Base-Base interactions energy: -597.395 where: short stacking energy: -238.650 Base-Backbone interact. energy: -0.549 local terms energy: -242.339532 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -63.260 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -786.735007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.735007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.007774 (E_RNA) where: Base-Base interactions energy: -542.357 where: short stacking energy: -243.630 Base-Backbone interact. energy: -0.346 local terms energy: -244.304259 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -72.267 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -780.765267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.765267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.123426 (E_RNA) where: Base-Base interactions energy: -541.384 where: short stacking energy: -235.053 Base-Backbone interact. energy: -0.077 local terms energy: -240.662761 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -70.194 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -769.369215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.369215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.681063 (E_RNA) where: Base-Base interactions energy: -535.646 where: short stacking energy: -217.778 Base-Backbone interact. energy: 1.955 local terms energy: -235.990012 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -709.540089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.540089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.102852 (E_RNA) where: Base-Base interactions energy: -504.394 where: short stacking energy: -196.165 Base-Backbone interact. energy: -0.053 local terms energy: -205.656466 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -730.050498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.050498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.988809 (E_RNA) where: Base-Base interactions energy: -490.885 where: short stacking energy: -214.415 Base-Backbone interact. energy: -1.645 local terms energy: -238.458921 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -62.702 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -662.501640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.501640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.955147 (E_RNA) where: Base-Base interactions energy: -455.888 where: short stacking energy: -177.625 Base-Backbone interact. energy: 3.505 local terms energy: -210.571885 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -623.380363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.380363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.216976 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -171.985 Base-Backbone interact. energy: 0.522 local terms energy: -196.354424 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -887.946042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.946042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.363032 (E_RNA) where: Base-Base interactions energy: -620.022 where: short stacking energy: -267.396 Base-Backbone interact. energy: -0.915 local terms energy: -267.425848 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -73.106 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -844.296819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.296819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.707915 (E_RNA) where: Base-Base interactions energy: -614.793 where: short stacking energy: -238.974 Base-Backbone interact. energy: -1.161 local terms energy: -228.753982 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -66.954 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -819.408599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.408599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.815946 (E_RNA) where: Base-Base interactions energy: -573.737 where: short stacking energy: -254.513 Base-Backbone interact. energy: 0.529 local terms energy: -246.607218 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -74.850 Dist. restrs. and SS energy: 0.407 (S_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: 456 Temperature: 1.050000 Total energy: -784.768257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.768257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.765928 (E_RNA) where: Base-Base interactions energy: -548.531 where: short stacking energy: -226.072 Base-Backbone interact. energy: 0.015 local terms energy: -237.250354 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -64.864 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -788.435306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.435306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.982761 (E_RNA) where: Base-Base interactions energy: -550.463 where: short stacking energy: -230.566 Base-Backbone interact. energy: -0.253 local terms energy: -238.267215 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -63.527 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -790.961639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.961639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.183714 (E_RNA) where: Base-Base interactions energy: -551.999 where: short stacking energy: -218.329 Base-Backbone interact. energy: -0.166 local terms energy: -239.018985 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -71.017 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -726.298031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.298031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.548149 (E_RNA) where: Base-Base interactions energy: -525.522 where: short stacking energy: -207.099 Base-Backbone interact. energy: -0.718 local terms energy: -200.308127 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -61.578 Dist. restrs. and SS energy: 0.250 (S_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: 456 Temperature: 1.250000 Total energy: -696.770194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.770194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.004328 (E_RNA) where: Base-Base interactions energy: -489.548 where: short stacking energy: -210.636 Base-Backbone interact. energy: -1.014 local terms energy: -206.442640 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -678.275711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.275711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.630739 (E_RNA) where: Base-Base interactions energy: -479.168 where: short stacking energy: -193.094 Base-Backbone interact. energy: -0.388 local terms energy: -199.074151 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -682.277675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.277675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.791531 (E_RNA) where: Base-Base interactions energy: -479.843 where: short stacking energy: -196.917 Base-Backbone interact. energy: 0.684 local terms energy: -203.633061 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -892.016470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.016470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.300480 (E_RNA) where: Base-Base interactions energy: -608.118 where: short stacking energy: -254.630 Base-Backbone interact. energy: -1.052 local terms energy: -283.130327 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -78.230 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -854.090642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.090642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.900578 (E_RNA) where: Base-Base interactions energy: -605.396 where: short stacking energy: -247.173 Base-Backbone interact. energy: -1.261 local terms energy: -248.243119 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -72.066 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -801.439465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.439465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.955080 (E_RNA) where: Base-Base interactions energy: -547.499 where: short stacking energy: -238.810 Base-Backbone interact. energy: -0.502 local terms energy: -253.953507 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -64.035 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -811.358230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.358230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.037821 (E_RNA) where: Base-Base interactions energy: -567.247 where: short stacking energy: -232.045 Base-Backbone interact. energy: -1.206 local terms energy: -243.584285 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -69.674 Dist. restrs. and SS energy: 0.680 (S_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: 457 Temperature: 1.100000 Total energy: -798.211355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.211355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.388091 (E_RNA) where: Base-Base interactions energy: -562.059 where: short stacking energy: -240.280 Base-Backbone interact. energy: 2.130 local terms energy: -238.459824 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -67.191 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -767.396364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.396364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.317764 (E_RNA) where: Base-Base interactions energy: -544.320 where: short stacking energy: -217.406 Base-Backbone interact. energy: -1.435 local terms energy: -222.562805 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -723.351515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.351515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.075815 (E_RNA) where: Base-Base interactions energy: -502.786 where: short stacking energy: -211.954 Base-Backbone interact. energy: -0.843 local terms energy: -220.447305 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: 0.724 (S_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: 457 Temperature: 1.250000 Total energy: -669.402678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.402678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.169994 (E_RNA) where: Base-Base interactions energy: -465.222 where: short stacking energy: -198.970 Base-Backbone interact. energy: -1.139 local terms energy: -203.808795 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -55.887 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -631.994436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.994436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.623212 (E_RNA) where: Base-Base interactions energy: -449.107 where: short stacking energy: -182.435 Base-Backbone interact. energy: -0.908 local terms energy: -182.608447 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -653.677134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.677134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.404412 (E_RNA) where: Base-Base interactions energy: -470.536 where: short stacking energy: -188.628 Base-Backbone interact. energy: -0.896 local terms energy: -182.972766 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -56.599 Dist. restrs. and SS energy: 0.727 (S_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: 458 Temperature: 0.900000 Total energy: -876.412698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.412698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.948860 (E_RNA) where: Base-Base interactions energy: -636.244 where: short stacking energy: -252.869 Base-Backbone interact. energy: 1.931 local terms energy: -242.635566 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -72.642 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -857.534312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.534312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.239434 (E_RNA) where: Base-Base interactions energy: -598.770 where: short stacking energy: -248.792 Base-Backbone interact. energy: -2.460 local terms energy: -257.008513 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -71.556 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -836.263131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.263131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.553518 (E_RNA) where: Base-Base interactions energy: -597.346 where: short stacking energy: -252.109 Base-Backbone interact. energy: -0.973 local terms energy: -238.234256 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -67.085 Dist. restrs. and SS energy: 0.290 (S_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: 458 Temperature: 1.050000 Total energy: -771.643452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.643452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.369873 (E_RNA) where: Base-Base interactions energy: -529.690 where: short stacking energy: -216.215 Base-Backbone interact. energy: -0.956 local terms energy: -241.724704 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -780.984112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.984112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.760129 (E_RNA) where: Base-Base interactions energy: -551.554 where: short stacking energy: -244.407 Base-Backbone interact. energy: -0.368 local terms energy: -229.838153 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 0.776 (S_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: -759.705473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.705473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.541975 (E_RNA) where: Base-Base interactions energy: -526.331 where: short stacking energy: -220.662 Base-Backbone interact. energy: 1.078 local terms energy: -235.289079 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -711.871035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.871035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.213773 (E_RNA) where: Base-Base interactions energy: -497.399 where: short stacking energy: -193.832 Base-Backbone interact. energy: 1.825 local terms energy: -216.639754 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -56.196 Dist. restrs. and SS energy: 0.343 (S_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: 458 Temperature: 1.250000 Total energy: -675.149110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.149110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.347322 (E_RNA) where: Base-Base interactions energy: -454.681 where: short stacking energy: -183.226 Base-Backbone interact. energy: -2.202 local terms energy: -218.464156 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -642.021114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.021114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.532667 (E_RNA) where: Base-Base interactions energy: -455.313 where: short stacking energy: -180.576 Base-Backbone interact. energy: 0.152 local terms energy: -187.371845 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -605.392014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.392014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.909579 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -167.288 Base-Backbone interact. energy: -2.200 local terms energy: -190.856726 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 3.518 (S_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: 459 Temperature: 0.900000 Total energy: -875.219169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.219169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.610282 (E_RNA) where: Base-Base interactions energy: -620.165 where: short stacking energy: -258.232 Base-Backbone interact. energy: -1.296 local terms energy: -254.149420 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -68.544 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. 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: -835.595530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.595530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.101609 (E_RNA) where: Base-Base interactions energy: -584.702 where: short stacking energy: -247.408 Base-Backbone interact. energy: -1.230 local terms energy: -250.169318 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -66.815 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. 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: -868.688144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.688144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.716511 (E_RNA) where: Base-Base interactions energy: -614.575 where: short stacking energy: -252.909 Base-Backbone interact. energy: -3.868 local terms energy: -251.272866 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -72.783 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -777.467985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.467985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.896720 (E_RNA) where: Base-Base interactions energy: -548.544 where: short stacking energy: -231.866 Base-Backbone interact. energy: 0.009 local terms energy: -229.361774 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -59.264 Dist. restrs. and SS energy: 0.429 (S_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: -764.335019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.335019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.640236 (E_RNA) where: Base-Base interactions energy: -523.970 where: short stacking energy: -224.730 Base-Backbone interact. energy: 1.111 local terms energy: -241.780366 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: 0.305 (S_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: -767.219536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.219536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.709724 (E_RNA) where: Base-Base interactions energy: -539.756 where: short stacking energy: -213.399 Base-Backbone interact. energy: -1.805 local terms energy: -226.149090 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -722.618448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.618448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.348536 (E_RNA) where: Base-Base interactions energy: -515.751 where: short stacking energy: -211.664 Base-Backbone interact. energy: -0.160 local terms energy: -207.438205 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.730 (S_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: 459 Temperature: 1.250000 Total energy: -684.791370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.791370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.936675 (E_RNA) where: Base-Base interactions energy: -466.086 where: short stacking energy: -199.137 Base-Backbone interact. energy: -1.932 local terms energy: -217.918454 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -661.135333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.135333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.434728 (E_RNA) where: Base-Base interactions energy: -458.917 where: short stacking energy: -187.525 Base-Backbone interact. energy: 2.441 local terms energy: -205.958537 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -611.931004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.931004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.060262 (E_RNA) where: Base-Base interactions energy: -438.666 where: short stacking energy: -176.544 Base-Backbone interact. energy: 0.720 local terms energy: -177.113813 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 3.129 (S_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: 460 Temperature: 0.900000 Total energy: -879.763509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.763509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.815055 (E_RNA) where: Base-Base interactions energy: -626.316 where: short stacking energy: -260.697 Base-Backbone interact. energy: -2.107 local terms energy: -252.391903 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -69.139 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -868.838019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.838019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.237628 (E_RNA) where: Base-Base interactions energy: -608.098 where: short stacking energy: -244.950 Base-Backbone interact. energy: -0.963 local terms energy: -260.177228 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -859.211845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.211845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.564714 (E_RNA) where: Base-Base interactions energy: -599.393 where: short stacking energy: -244.457 Base-Backbone interact. energy: -2.178 local terms energy: -257.992939 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -72.717 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -801.179665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.179665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.354125 (E_RNA) where: Base-Base interactions energy: -553.637 where: short stacking energy: -236.827 Base-Backbone interact. energy: -0.879 local terms energy: -246.838121 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -67.667 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -735.220125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.220125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.677268 (E_RNA) where: Base-Base interactions energy: -514.119 where: short stacking energy: -216.233 Base-Backbone interact. energy: -0.417 local terms energy: -221.140774 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.457 (S_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: 460 Temperature: 1.150000 Total energy: -765.797993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.797993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.166889 (E_RNA) where: Base-Base interactions energy: -525.350 where: short stacking energy: -221.204 Base-Backbone interact. energy: -1.523 local terms energy: -239.294426 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -67.787 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -721.519493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.519493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.935858 (E_RNA) where: Base-Base interactions energy: -508.549 where: short stacking energy: -221.041 Base-Backbone interact. energy: -1.804 local terms energy: -212.583648 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: 1.416 (S_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: 460 Temperature: 1.250000 Total energy: -677.326910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.326910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.033984 (E_RNA) where: Base-Base interactions energy: -464.161 where: short stacking energy: -193.331 Base-Backbone interact. energy: -2.231 local terms energy: -211.641357 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -658.174879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.174879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.641989 (E_RNA) where: Base-Base interactions energy: -466.397 where: short stacking energy: -190.286 Base-Backbone interact. energy: -0.316 local terms energy: -191.928379 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -588.130586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.130586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.803083 (E_RNA) where: Base-Base interactions energy: -398.755 where: short stacking energy: -162.949 Base-Backbone interact. energy: -1.446 local terms energy: -190.601389 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 2.672 (S_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: 461 Temperature: 0.900000 Total energy: -871.380375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.380375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.916000 (E_RNA) where: Base-Base interactions energy: -617.895 where: short stacking energy: -241.118 Base-Backbone interact. energy: -0.412 local terms energy: -253.609539 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -877.856550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.856550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.226786 (E_RNA) where: Base-Base interactions energy: -633.580 where: short stacking energy: -273.620 Base-Backbone interact. energy: -1.979 local terms energy: -242.667472 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -74.440 Dist. restrs. and SS energy: 0.370 (S_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: 461 Temperature: 1.000000 Total energy: -846.618647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.618647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.033730 (E_RNA) where: Base-Base interactions energy: -598.963 where: short stacking energy: -242.791 Base-Backbone interact. energy: -0.447 local terms energy: -247.623621 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -65.552 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -809.464571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.464571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.802788 (E_RNA) where: Base-Base interactions energy: -561.274 where: short stacking energy: -237.324 Base-Backbone interact. energy: -0.628 local terms energy: -247.901148 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -59.108 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -760.620198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.620198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.291087 (E_RNA) where: Base-Base interactions energy: -535.092 where: short stacking energy: -231.529 Base-Backbone interact. energy: -1.061 local terms energy: -225.138040 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -734.136570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.136570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.477374 (E_RNA) where: Base-Base interactions energy: -516.262 where: short stacking energy: -203.957 Base-Backbone interact. energy: -0.624 local terms energy: -217.591462 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -755.776118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.776118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.906359 (E_RNA) where: Base-Base interactions energy: -538.722 where: short stacking energy: -217.631 Base-Backbone interact. energy: -0.995 local terms energy: -216.189723 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 0.130 (S_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: -663.396408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.396408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.453870 (E_RNA) where: Base-Base interactions energy: -468.223 where: short stacking energy: -191.415 Base-Backbone interact. energy: -3.204 local terms energy: -193.027333 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -660.094247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.094247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.784013 (E_RNA) where: Base-Base interactions energy: -451.338 where: short stacking energy: -186.208 Base-Backbone interact. energy: -0.465 local terms energy: -208.980835 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -58.098 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -634.088232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.088232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.719175 (E_RNA) where: Base-Base interactions energy: -464.990 where: short stacking energy: -193.173 Base-Backbone interact. energy: 0.628 local terms energy: -171.357082 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -895.390311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.390311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.679154 (E_RNA) where: Base-Base interactions energy: -625.901 where: short stacking energy: -235.604 Base-Backbone interact. energy: -2.026 local terms energy: -267.751353 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -65.445 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -852.483064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.483064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.191792 (E_RNA) where: Base-Base interactions energy: -599.491 where: short stacking energy: -228.715 Base-Backbone interact. energy: -1.436 local terms energy: -252.264018 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -825.121690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.121690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.336543 (E_RNA) where: Base-Base interactions energy: -575.581 where: short stacking energy: -237.626 Base-Backbone interact. energy: -0.163 local terms energy: -249.592554 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -62.534 Dist. restrs. and SS energy: 0.215 (S_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: 462 Temperature: 1.050000 Total energy: -824.221285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.221285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.436323 (E_RNA) where: Base-Base interactions energy: -586.256 where: short stacking energy: -231.679 Base-Backbone interact. energy: -0.214 local terms energy: -237.966146 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: 0.215 (S_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: 462 Temperature: 1.100000 Total energy: -755.925783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.925783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.190205 (E_RNA) where: Base-Base interactions energy: -538.074 where: short stacking energy: -206.660 Base-Backbone interact. energy: -0.062 local terms energy: -218.054671 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -57.936 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -756.234977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.234977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.591887 (E_RNA) where: Base-Base interactions energy: -517.644 where: short stacking energy: -223.432 Base-Backbone interact. energy: -0.593 local terms energy: -238.355600 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -737.026760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.026760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.460754 (E_RNA) where: Base-Base interactions energy: -516.563 where: short stacking energy: -224.471 Base-Backbone interact. energy: -0.952 local terms energy: -219.945451 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.434 (S_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: -667.308592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.308592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.658190 (E_RNA) where: Base-Base interactions energy: -461.541 where: short stacking energy: -188.801 Base-Backbone interact. energy: 0.507 local terms energy: -206.624660 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -646.948989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.948989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.612984 (E_RNA) where: Base-Base interactions energy: -445.291 where: short stacking energy: -189.694 Base-Backbone interact. energy: 2.188 local terms energy: -205.510688 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -707.380746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.380746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.042021 (E_RNA) where: Base-Base interactions energy: -504.520 where: short stacking energy: -205.526 Base-Backbone interact. energy: 1.044 local terms energy: -204.566386 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -53.827 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -877.800670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.800670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.954846 (E_RNA) where: Base-Base interactions energy: -624.882 where: short stacking energy: -251.355 Base-Backbone interact. energy: -0.147 local terms energy: -252.925551 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -843.038635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.038635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.657278 (E_RNA) where: Base-Base interactions energy: -599.529 where: short stacking energy: -233.776 Base-Backbone interact. energy: -1.953 local terms energy: -242.175109 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -792.841325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.841325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.544077 (E_RNA) where: Base-Base interactions energy: -558.365 where: short stacking energy: -228.897 Base-Backbone interact. energy: -1.725 local terms energy: -233.453837 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: 0.703 (S_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: 463 Temperature: 1.050000 Total energy: -829.389780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.389780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.079853 (E_RNA) where: Base-Base interactions energy: -592.326 where: short stacking energy: -226.235 Base-Backbone interact. energy: -1.080 local terms energy: -236.673891 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -67.947 Dist. restrs. and SS energy: 0.690 (S_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: 463 Temperature: 1.100000 Total energy: -764.340946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.340946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.559208 (E_RNA) where: Base-Base interactions energy: -535.863 where: short stacking energy: -221.479 Base-Backbone interact. energy: 0.268 local terms energy: -228.963891 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -756.602210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.602210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.062034 (E_RNA) where: Base-Base interactions energy: -540.814 where: short stacking energy: -222.198 Base-Backbone interact. energy: 1.525 local terms energy: -217.772824 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -738.950387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.950387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.626991 (E_RNA) where: Base-Base interactions energy: -529.348 where: short stacking energy: -222.588 Base-Backbone interact. energy: 0.499 local terms energy: -210.778566 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -63.108 Dist. restrs. and SS energy: 0.677 (S_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: -673.006559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.006559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.714951 (E_RNA) where: Base-Base interactions energy: -473.244 where: short stacking energy: -189.846 Base-Backbone interact. energy: -1.260 local terms energy: -199.210931 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -665.100437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.100437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.181466 (E_RNA) where: Base-Base interactions energy: -477.673 where: short stacking energy: -189.662 Base-Backbone interact. energy: -0.337 local terms energy: -188.171349 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -627.179056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.179056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.861340 (E_RNA) where: Base-Base interactions energy: -446.886 where: short stacking energy: -180.085 Base-Backbone interact. energy: -1.775 local terms energy: -179.199631 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -899.881653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.881653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.431559 (E_RNA) where: Base-Base interactions energy: -625.389 where: short stacking energy: -246.335 Base-Backbone interact. energy: -2.583 local terms energy: -272.459031 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -70.385 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -827.841739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.841739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.423561 (E_RNA) where: Base-Base interactions energy: -578.075 where: short stacking energy: -242.728 Base-Backbone interact. energy: 0.546 local terms energy: -250.894361 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -67.867 Dist. restrs. and SS energy: 0.582 (S_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: 464 Temperature: 1.000000 Total energy: -841.197982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.197982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.725123 (E_RNA) where: Base-Base interactions energy: -604.308 where: short stacking energy: -237.541 Base-Backbone interact. energy: -0.460 local terms energy: -236.956796 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -64.065 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -781.335803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.335803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.618372 (E_RNA) where: Base-Base interactions energy: -540.874 where: short stacking energy: -224.633 Base-Backbone interact. energy: -0.828 local terms energy: -239.916315 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -62.647 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -747.046961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.046961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.063394 (E_RNA) where: Base-Base interactions energy: -531.789 where: short stacking energy: -221.452 Base-Backbone interact. energy: -1.805 local terms energy: -214.468968 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -743.370057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.370057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.486938 (E_RNA) where: Base-Base interactions energy: -520.138 where: short stacking energy: -223.476 Base-Backbone interact. energy: -1.160 local terms energy: -222.189169 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -740.290310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.290310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.945756 (E_RNA) where: Base-Base interactions energy: -519.020 where: short stacking energy: -209.281 Base-Backbone interact. energy: -0.171 local terms energy: -221.755256 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: 0.655 (S_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: -719.855292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.855292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.557735 (E_RNA) where: Base-Base interactions energy: -503.443 where: short stacking energy: -207.738 Base-Backbone interact. energy: -1.311 local terms energy: -215.803708 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -63.355 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -668.167683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.167683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.047407 (E_RNA) where: Base-Base interactions energy: -469.551 where: short stacking energy: -180.261 Base-Backbone interact. energy: 3.076 local terms energy: -202.572390 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -607.149322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.149322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.737477 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.544 local terms energy: -190.823555 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -908.680370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.680370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.881095 (E_RNA) where: Base-Base interactions energy: -647.430 where: short stacking energy: -259.899 Base-Backbone interact. energy: -0.754 local terms energy: -260.696262 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -68.066 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -828.090647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.090647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.931479 (E_RNA) where: Base-Base interactions energy: -576.629 where: short stacking energy: -236.355 Base-Backbone interact. energy: 0.047 local terms energy: -252.349372 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -65.676 Dist. restrs. and SS energy: 0.841 (S_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: 465 Temperature: 1.000000 Total energy: -835.264542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.264542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.601318 (E_RNA) where: Base-Base interactions energy: -594.915 where: short stacking energy: -233.975 Base-Backbone interact. energy: 4.270 local terms energy: -244.956059 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -62.830 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -815.757614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.757614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.102736 (E_RNA) where: Base-Base interactions energy: -570.095 where: short stacking energy: -252.400 Base-Backbone interact. energy: -0.635 local terms energy: -245.372629 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -75.195 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -755.870440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.870440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.102907 (E_RNA) where: Base-Base interactions energy: -532.518 where: short stacking energy: -215.336 Base-Backbone interact. energy: -1.298 local terms energy: -222.286579 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -55.179 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -740.098946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.098946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.886628 (E_RNA) where: Base-Base interactions energy: -519.649 where: short stacking energy: -214.756 Base-Backbone interact. energy: 1.422 local terms energy: -222.659332 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -723.845805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.845805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.525671 (E_RNA) where: Base-Base interactions energy: -507.854 where: short stacking energy: -205.675 Base-Backbone interact. energy: -1.094 local terms energy: -215.577642 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -59.233 Dist. restrs. and SS energy: 0.680 (S_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: -702.907760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.907760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.277746 (E_RNA) where: Base-Base interactions energy: -490.413 where: short stacking energy: -196.813 Base-Backbone interact. energy: -0.137 local terms energy: -212.727739 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -660.396055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.396055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.063568 (E_RNA) where: Base-Base interactions energy: -470.167 where: short stacking energy: -202.645 Base-Backbone interact. energy: 0.106 local terms energy: -191.002033 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -635.579114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.579114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.677397 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -181.289 Base-Backbone interact. energy: -0.466 local terms energy: -192.516406 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -862.705861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.705861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.896208 (E_RNA) where: Base-Base interactions energy: -610.352 where: short stacking energy: -255.487 Base-Backbone interact. energy: -0.831 local terms energy: -251.713424 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -66.439 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -850.739209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.739209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.629293 (E_RNA) where: Base-Base interactions energy: -588.793 where: short stacking energy: -242.476 Base-Backbone interact. energy: -1.616 local terms energy: -261.220173 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -71.199 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -840.514076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.514076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.087004 (E_RNA) where: Base-Base interactions energy: -580.707 where: short stacking energy: -229.848 Base-Backbone interact. energy: -0.617 local terms energy: -259.763576 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -801.829479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.829479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.197119 (E_RNA) where: Base-Base interactions energy: -565.153 where: short stacking energy: -233.666 Base-Backbone interact. energy: -0.834 local terms energy: -236.210528 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -747.574446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.574446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.270974 (E_RNA) where: Base-Base interactions energy: -509.060 where: short stacking energy: -203.851 Base-Backbone interact. energy: -0.796 local terms energy: -238.415182 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -58.067 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -754.559276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.559276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.362622 (E_RNA) where: Base-Base interactions energy: -527.374 where: short stacking energy: -209.461 Base-Backbone interact. energy: -1.106 local terms energy: -226.882859 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: 0.803 (S_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: 466 Temperature: 1.200000 Total energy: -700.495372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.495372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.154133 (E_RNA) where: Base-Base interactions energy: -486.224 where: short stacking energy: -192.653 Base-Backbone interact. energy: -1.300 local terms energy: -213.630158 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -59.612 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -690.956288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.956288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.745886 (E_RNA) where: Base-Base interactions energy: -496.747 where: short stacking energy: -196.071 Base-Backbone interact. energy: 3.264 local terms energy: -198.262883 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -631.484153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.484153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.221665 (E_RNA) where: Base-Base interactions energy: -445.405 where: short stacking energy: -181.749 Base-Backbone interact. energy: -1.544 local terms energy: -185.272962 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -638.303126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.303126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.693265 (E_RNA) where: Base-Base interactions energy: -457.422 where: short stacking energy: -186.114 Base-Backbone interact. energy: -0.352 local terms energy: -180.918721 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -876.958606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.958606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.838723 (E_RNA) where: Base-Base interactions energy: -625.364 where: short stacking energy: -267.453 Base-Backbone interact. energy: -1.631 local terms energy: -250.843473 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -69.810 Dist. restrs. and SS energy: 0.880 (S_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: 467 Temperature: 0.950000 Total energy: -864.301446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.301446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.964399 (E_RNA) where: Base-Base interactions energy: -609.691 where: short stacking energy: -249.916 Base-Backbone interact. energy: 0.260 local terms energy: -255.532860 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -838.755571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.755571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.001782 (E_RNA) where: Base-Base interactions energy: -593.280 where: short stacking energy: -247.208 Base-Backbone interact. energy: -0.870 local terms energy: -245.851325 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -64.713 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -789.288985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.288985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.043469 (E_RNA) where: Base-Base interactions energy: -537.806 where: short stacking energy: -230.715 Base-Backbone interact. energy: -0.127 local terms energy: -252.110748 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -60.910 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -770.214224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.214224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.397003 (E_RNA) where: Base-Base interactions energy: -535.249 where: short stacking energy: -227.278 Base-Backbone interact. energy: 0.934 local terms energy: -236.081714 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -61.966 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -770.073305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.073305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.931839 (E_RNA) where: Base-Base interactions energy: -542.733 where: short stacking energy: -235.534 Base-Backbone interact. energy: -0.468 local terms energy: -227.730999 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -66.517 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -694.887973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.887973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.113140 (E_RNA) where: Base-Base interactions energy: -495.771 where: short stacking energy: -199.241 Base-Backbone interact. energy: -0.391 local terms energy: -198.951448 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -678.397904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.397904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.672216 (E_RNA) where: Base-Base interactions energy: -469.429 where: short stacking energy: -177.751 Base-Backbone interact. energy: -0.381 local terms energy: -208.862499 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -631.547989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.547989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.597496 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -181.326 Base-Backbone interact. energy: -1.250 local terms energy: -199.517676 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -642.020182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.020182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.138394 (E_RNA) where: Base-Base interactions energy: -447.540 where: short stacking energy: -183.008 Base-Backbone interact. energy: 1.051 local terms energy: -196.649718 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 1.118 (S_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: 468 Temperature: 0.900000 Total energy: -874.493056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.493056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.770222 (E_RNA) where: Base-Base interactions energy: -623.390 where: short stacking energy: -245.247 Base-Backbone interact. energy: -1.551 local terms energy: -249.829444 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -66.570 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -858.343452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.343452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.705783 (E_RNA) where: Base-Base interactions energy: -614.474 where: short stacking energy: -244.677 Base-Backbone interact. energy: -1.440 local terms energy: -242.792030 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -69.193 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -798.995173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.995173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.356720 (E_RNA) where: Base-Base interactions energy: -566.402 where: short stacking energy: -245.532 Base-Backbone interact. energy: -0.568 local terms energy: -232.386499 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -66.162 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -837.143332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.143332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.460893 (E_RNA) where: Base-Base interactions energy: -583.572 where: short stacking energy: -237.712 Base-Backbone interact. energy: -0.401 local terms energy: -253.487808 where: bonds (distance) C4'-P energy: -54.537 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -69.618 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -771.709603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.709603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.962351 (E_RNA) where: Base-Base interactions energy: -549.155 where: short stacking energy: -243.314 Base-Backbone interact. energy: -2.109 local terms energy: -220.697460 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: 0.253 (S_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: 468 Temperature: 1.150000 Total energy: -759.060810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.060810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.363757 (E_RNA) where: Base-Base interactions energy: -537.174 where: short stacking energy: -226.603 Base-Backbone interact. energy: -1.165 local terms energy: -221.025293 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -72.323 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -703.516366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.516366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.323419 (E_RNA) where: Base-Base interactions energy: -496.613 where: short stacking energy: -191.309 Base-Backbone interact. energy: 1.410 local terms energy: -209.119997 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: 0.807 (S_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: -691.814815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.814815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.781160 (E_RNA) where: Base-Base interactions energy: -488.752 where: short stacking energy: -204.034 Base-Backbone interact. energy: 1.021 local terms energy: -205.050643 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -615.899933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.899933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.327807 (E_RNA) where: Base-Base interactions energy: -442.453 where: short stacking energy: -182.667 Base-Backbone interact. energy: -0.882 local terms energy: -172.993086 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -615.432136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.432136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.603299 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.616 local terms energy: -180.146536 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 1.171 (S_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: 469 Temperature: 0.900000 Total energy: -867.076320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.076320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.403503 (E_RNA) where: Base-Base interactions energy: -610.317 where: short stacking energy: -242.700 Base-Backbone interact. energy: -0.609 local terms energy: -256.477955 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -67.094 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -840.561982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.561982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.151334 (E_RNA) where: Base-Base interactions energy: -579.736 where: short stacking energy: -243.233 Base-Backbone interact. energy: -0.006 local terms energy: -261.408904 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -809.982382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.982382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.431637 (E_RNA) where: Base-Base interactions energy: -571.871 where: short stacking energy: -251.204 Base-Backbone interact. energy: -1.178 local terms energy: -237.382746 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -806.836616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.836616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.343487 (E_RNA) where: Base-Base interactions energy: -563.020 where: short stacking energy: -241.086 Base-Backbone interact. energy: -0.579 local terms energy: -243.744770 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -67.639 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -796.401284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.401284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.205625 (E_RNA) where: Base-Base interactions energy: -560.048 where: short stacking energy: -236.791 Base-Backbone interact. energy: -1.002 local terms energy: -236.155946 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 0.804 (S_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: 469 Temperature: 1.150000 Total energy: -732.813474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.813474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.094363 (E_RNA) where: Base-Base interactions energy: -508.747 where: short stacking energy: -208.291 Base-Backbone interact. energy: -0.819 local terms energy: -223.527657 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -716.310655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.310655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.125377 (E_RNA) where: Base-Base interactions energy: -505.932 where: short stacking energy: -207.030 Base-Backbone interact. energy: 1.968 local terms energy: -213.161014 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -59.845 Dist. restrs. and SS energy: 0.815 (S_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: -685.345529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.345529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.100606 (E_RNA) where: Base-Base interactions energy: -478.956 where: short stacking energy: -195.317 Base-Backbone interact. energy: -1.716 local terms energy: -205.428692 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -648.139967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.139967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.160495 (E_RNA) where: Base-Base interactions energy: -449.916 where: short stacking energy: -191.952 Base-Backbone interact. energy: -1.852 local terms energy: -202.393054 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -633.371251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.371251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.776706 (E_RNA) where: Base-Base interactions energy: -441.464 where: short stacking energy: -180.094 Base-Backbone interact. energy: -0.202 local terms energy: -192.111220 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.405 (S_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: 470 Temperature: 0.900000 Total energy: -870.153017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.153017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.570100 (E_RNA) where: Base-Base interactions energy: -618.727 where: short stacking energy: -242.857 Base-Backbone interact. energy: -0.235 local terms energy: -251.608474 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -64.466 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -842.509479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.509479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.083931 (E_RNA) where: Base-Base interactions energy: -582.485 where: short stacking energy: -247.207 Base-Backbone interact. energy: -1.640 local terms energy: -258.959482 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -66.779 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -822.715265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.715265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.764207 (E_RNA) where: Base-Base interactions energy: -581.393 where: short stacking energy: -246.486 Base-Backbone interact. energy: 0.987 local terms energy: -243.358915 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -69.996 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -830.001121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.001121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.730582 (E_RNA) where: Base-Base interactions energy: -583.236 where: short stacking energy: -235.314 Base-Backbone interact. energy: -0.882 local terms energy: -246.612661 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -68.630 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -788.921345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.921345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.026128 (E_RNA) where: Base-Base interactions energy: -551.586 where: short stacking energy: -224.153 Base-Backbone interact. energy: -1.145 local terms energy: -236.295152 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -59.726 Dist. restrs. and SS energy: 0.105 (S_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: 470 Temperature: 1.150000 Total energy: -723.485671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.485671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.644059 (E_RNA) where: Base-Base interactions energy: -507.496 where: short stacking energy: -197.157 Base-Backbone interact. energy: -1.440 local terms energy: -214.708435 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -54.753 Dist. restrs. and SS energy: 0.158 (S_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: 470 Temperature: 1.200000 Total energy: -698.067174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.067174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.772241 (E_RNA) where: Base-Base interactions energy: -488.704 where: short stacking energy: -209.019 Base-Backbone interact. energy: -0.901 local terms energy: -210.166821 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 1.705 (S_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: 470 Temperature: 1.250000 Total energy: -705.267220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.267220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.063959 (E_RNA) where: Base-Base interactions energy: -495.194 where: short stacking energy: -203.767 Base-Backbone interact. energy: -0.419 local terms energy: -210.450673 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -664.950667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.950667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.294275 (E_RNA) where: Base-Base interactions energy: -451.731 where: short stacking energy: -180.503 Base-Backbone interact. energy: -1.373 local terms energy: -212.190495 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -605.062756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.062756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.630615 (E_RNA) where: Base-Base interactions energy: -437.844 where: short stacking energy: -181.234 Base-Backbone interact. energy: -1.128 local terms energy: -170.658537 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 4.568 (S_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: 471 Temperature: 0.900000 Total energy: -883.519272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.519272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.373078 (E_RNA) where: Base-Base interactions energy: -619.525 where: short stacking energy: -249.148 Base-Backbone interact. energy: -1.116 local terms energy: -263.731952 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -60.245 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -839.578977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.578977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.102373 (E_RNA) where: Base-Base interactions energy: -592.973 where: short stacking energy: -243.162 Base-Backbone interact. energy: -0.696 local terms energy: -246.433710 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -62.653 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -820.243405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.243405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.789388 (E_RNA) where: Base-Base interactions energy: -572.084 where: short stacking energy: -234.323 Base-Backbone interact. energy: -1.999 local terms energy: -246.706346 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -71.997 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -794.899620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.899620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.274942 (E_RNA) where: Base-Base interactions energy: -544.235 where: short stacking energy: -234.602 Base-Backbone interact. energy: 1.481 local terms energy: -252.520290 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -796.236490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.236490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.536183 (E_RNA) where: Base-Base interactions energy: -575.121 where: short stacking energy: -239.771 Base-Backbone interact. energy: -1.155 local terms energy: -220.260851 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -62.484 Dist. restrs. and SS energy: 0.300 (S_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: 471 Temperature: 1.150000 Total energy: -725.019464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.019464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.662794 (E_RNA) where: Base-Base interactions energy: -501.615 where: short stacking energy: -210.957 Base-Backbone interact. energy: -1.662 local terms energy: -222.386360 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 0.643 (S_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: -717.098824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.098824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.125459 (E_RNA) where: Base-Base interactions energy: -489.009 where: short stacking energy: -203.474 Base-Backbone interact. energy: -0.865 local terms energy: -228.252007 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -58.058 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -701.086196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.086196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.694677 (E_RNA) where: Base-Base interactions energy: -479.260 where: short stacking energy: -181.792 Base-Backbone interact. energy: -0.189 local terms energy: -222.245575 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.608 (S_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: 471 Temperature: 1.300000 Total energy: -658.440854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.440854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.681781 (E_RNA) where: Base-Base interactions energy: -469.479 where: short stacking energy: -190.139 Base-Backbone interact. energy: -0.631 local terms energy: -189.571905 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -640.696135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.696135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.953314 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -185.063 Base-Backbone interact. energy: -1.312 local terms energy: -200.546307 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.257 (S_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: 472 Temperature: 0.900000 Total energy: -874.450502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.450502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.954764 (E_RNA) where: Base-Base interactions energy: -609.591 where: short stacking energy: -260.998 Base-Backbone interact. energy: -1.276 local terms energy: -264.087804 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -833.103856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.103856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.605901 (E_RNA) where: Base-Base interactions energy: -588.678 where: short stacking energy: -244.825 Base-Backbone interact. energy: -0.891 local terms energy: -244.037005 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -65.443 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -817.925951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.925951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.466450 (E_RNA) where: Base-Base interactions energy: -567.750 where: short stacking energy: -253.381 Base-Backbone interact. energy: 0.015 local terms energy: -250.731610 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -72.679 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -798.458982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.458982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.245300 (E_RNA) where: Base-Base interactions energy: -576.484 where: short stacking energy: -228.016 Base-Backbone interact. energy: -0.923 local terms energy: -221.838175 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -55.859 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -785.263428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.263428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.929917 (E_RNA) where: Base-Base interactions energy: -555.151 where: short stacking energy: -223.108 Base-Backbone interact. energy: -0.594 local terms energy: -231.184456 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -71.105 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -707.576538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.576538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.033704 (E_RNA) where: Base-Base interactions energy: -500.524 where: short stacking energy: -196.657 Base-Backbone interact. energy: -0.446 local terms energy: -207.064209 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -712.211063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.211063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.680720 (E_RNA) where: Base-Base interactions energy: -511.471 where: short stacking energy: -196.678 Base-Backbone interact. energy: -1.557 local terms energy: -199.652787 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -679.043015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.043015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.205320 (E_RNA) where: Base-Base interactions energy: -472.581 where: short stacking energy: -214.910 Base-Backbone interact. energy: -1.649 local terms energy: -205.974993 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 1.162 (S_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: 472 Temperature: 1.300000 Total energy: -666.316590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.316590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.704703 (E_RNA) where: Base-Base interactions energy: -463.747 where: short stacking energy: -213.164 Base-Backbone interact. energy: -0.361 local terms energy: -203.596624 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -632.851562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.851562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.266271 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -175.297 Base-Backbone interact. energy: -1.070 local terms energy: -195.667028 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.415 (S_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: 473 Temperature: 0.900000 Total energy: -881.260959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.260959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.883007 (E_RNA) where: Base-Base interactions energy: -613.528 where: short stacking energy: -251.103 Base-Backbone interact. energy: -1.171 local terms energy: -267.183889 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -840.967403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.967403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.222578 (E_RNA) where: Base-Base interactions energy: -586.753 where: short stacking energy: -249.969 Base-Backbone interact. energy: 0.598 local terms energy: -255.067516 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -67.928 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -821.225740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.225740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.679556 (E_RNA) where: Base-Base interactions energy: -578.334 where: short stacking energy: -244.659 Base-Backbone interact. energy: -0.622 local terms energy: -242.723776 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -64.575 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -805.098423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.098423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.384747 (E_RNA) where: Base-Base interactions energy: -565.287 where: short stacking energy: -241.027 Base-Backbone interact. energy: -1.159 local terms energy: -238.939449 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -72.334 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -775.930089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.930089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.821892 (E_RNA) where: Base-Base interactions energy: -556.420 where: short stacking energy: -215.203 Base-Backbone interact. energy: -1.207 local terms energy: -219.194900 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -706.402743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.402743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.690928 (E_RNA) where: Base-Base interactions energy: -501.340 where: short stacking energy: -197.236 Base-Backbone interact. energy: -0.878 local terms energy: -204.473555 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -701.839994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.839994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.360310 (E_RNA) where: Base-Base interactions energy: -508.543 where: short stacking energy: -187.407 Base-Backbone interact. energy: -1.806 local terms energy: -192.010775 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.520 (S_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: 473 Temperature: 1.250000 Total energy: -689.229783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.229783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.710528 (E_RNA) where: Base-Base interactions energy: -482.238 where: short stacking energy: -198.221 Base-Backbone interact. energy: -1.484 local terms energy: -206.988773 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: 1.481 (S_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: 473 Temperature: 1.300000 Total energy: -656.996416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.996416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.890774 (E_RNA) where: Base-Base interactions energy: -461.347 where: short stacking energy: -190.873 Base-Backbone interact. energy: -1.072 local terms energy: -195.471820 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -627.909226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.909226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.561424 (E_RNA) where: Base-Base interactions energy: -448.168 where: short stacking energy: -189.359 Base-Backbone interact. energy: -0.997 local terms energy: -179.395739 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -874.429135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.429135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.275473 (E_RNA) where: Base-Base interactions energy: -622.109 where: short stacking energy: -242.718 Base-Backbone interact. energy: -0.819 local terms energy: -252.346506 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -61.903 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -843.227280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.227280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.340015 (E_RNA) where: Base-Base interactions energy: -583.299 where: short stacking energy: -249.772 Base-Backbone interact. energy: -0.673 local terms energy: -259.367495 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -57.332 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. 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: -820.951298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.951298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.194131 (E_RNA) where: Base-Base interactions energy: -568.192 where: short stacking energy: -229.532 Base-Backbone interact. energy: -0.582 local terms energy: -252.419308 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -803.894006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.894006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.514498 (E_RNA) where: Base-Base interactions energy: -551.873 where: short stacking energy: -232.602 Base-Backbone interact. energy: 0.644 local terms energy: -253.286264 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -65.857 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -776.100546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.100546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.835790 (E_RNA) where: Base-Base interactions energy: -531.149 where: short stacking energy: -216.037 Base-Backbone interact. energy: -0.529 local terms energy: -245.157589 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: 0.735 (S_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: 474 Temperature: 1.150000 Total energy: -742.454942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.454942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.101284 (E_RNA) where: Base-Base interactions energy: -496.736 where: short stacking energy: -206.508 Base-Backbone interact. energy: -1.693 local terms energy: -244.672516 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -62.836 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -723.754740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.754740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.728599 (E_RNA) where: Base-Base interactions energy: -502.364 where: short stacking energy: -207.528 Base-Backbone interact. energy: -1.377 local terms energy: -220.987274 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -63.348 Dist. restrs. and SS energy: 0.974 (S_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: 474 Temperature: 1.250000 Total energy: -689.222880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.222880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.290746 (E_RNA) where: Base-Base interactions energy: -481.418 where: short stacking energy: -199.990 Base-Backbone interact. energy: -1.604 local terms energy: -207.268466 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -664.327640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.327640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.395965 (E_RNA) where: Base-Base interactions energy: -465.578 where: short stacking energy: -199.837 Base-Backbone interact. energy: 0.446 local terms energy: -200.264305 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: 1.068 (S_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: 474 Temperature: 1.350000 Total energy: -648.261990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.261990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.685452 (E_RNA) where: Base-Base interactions energy: -464.762 where: short stacking energy: -186.421 Base-Backbone interact. energy: 1.479 local terms energy: -185.402570 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -891.823902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.823902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.609872 (E_RNA) where: Base-Base interactions energy: -633.178 where: short stacking energy: -248.622 Base-Backbone interact. energy: -1.342 local terms energy: -258.089860 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -67.355 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -844.850679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.850679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.086948 (E_RNA) where: Base-Base interactions energy: -599.387 where: short stacking energy: -251.215 Base-Backbone interact. energy: -1.298 local terms energy: -244.402765 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -820.982381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.982381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.436611 (E_RNA) where: Base-Base interactions energy: -571.993 where: short stacking energy: -256.377 Base-Backbone interact. energy: -1.752 local terms energy: -247.691762 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -803.599066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.599066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.181421 (E_RNA) where: Base-Base interactions energy: -564.982 where: short stacking energy: -228.691 Base-Backbone interact. energy: -0.262 local terms energy: -238.937153 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -795.067146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.067146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.465400 (E_RNA) where: Base-Base interactions energy: -562.682 where: short stacking energy: -235.552 Base-Backbone interact. energy: -0.794 local terms energy: -231.989764 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -65.910 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -718.468001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.468001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.704792 (E_RNA) where: Base-Base interactions energy: -502.201 where: short stacking energy: -201.012 Base-Backbone interact. energy: -0.570 local terms energy: -215.933194 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.237 (S_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: 475 Temperature: 1.200000 Total energy: -687.465544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.465544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.244211 (E_RNA) where: Base-Base interactions energy: -463.775 where: short stacking energy: -186.893 Base-Backbone interact. energy: -1.916 local terms energy: -222.552483 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -686.027271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.027271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.935346 (E_RNA) where: Base-Base interactions energy: -470.722 where: short stacking energy: -202.895 Base-Backbone interact. energy: -0.943 local terms energy: -215.270344 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.908 (S_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: 475 Temperature: 1.300000 Total energy: -682.078427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.078427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.443619 (E_RNA) where: Base-Base interactions energy: -503.602 where: short stacking energy: -185.807 Base-Backbone interact. energy: 5.568 local terms energy: -184.408994 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.365 (S_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: 475 Temperature: 1.350000 Total energy: -645.356740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.356740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.019622 (E_RNA) where: Base-Base interactions energy: -461.963 where: short stacking energy: -195.831 Base-Backbone interact. energy: -0.262 local terms energy: -183.794584 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -882.549346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.549346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.003205 (E_RNA) where: Base-Base interactions energy: -624.741 where: short stacking energy: -243.756 Base-Backbone interact. energy: -1.501 local terms energy: -256.761809 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -845.577984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.577984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.909993 (E_RNA) where: Base-Base interactions energy: -594.355 where: short stacking energy: -254.194 Base-Backbone interact. energy: 1.566 local terms energy: -253.121479 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -817.423710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.423710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.744795 (E_RNA) where: Base-Base interactions energy: -580.080 where: short stacking energy: -233.370 Base-Backbone interact. energy: 2.528 local terms energy: -240.192994 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -791.959808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.959808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.946439 (E_RNA) where: Base-Base interactions energy: -542.479 where: short stacking energy: -217.273 Base-Backbone interact. energy: -0.712 local terms energy: -249.755820 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -62.787 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -775.416783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.416783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.902202 (E_RNA) where: Base-Base interactions energy: -537.803 where: short stacking energy: -215.981 Base-Backbone interact. energy: 0.661 local terms energy: -238.760361 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -719.184317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.184317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.410153 (E_RNA) where: Base-Base interactions energy: -506.711 where: short stacking energy: -214.569 Base-Backbone interact. energy: -0.964 local terms energy: -212.735555 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -56.773 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -720.601670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.601670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.092554 (E_RNA) where: Base-Base interactions energy: -497.623 where: short stacking energy: -210.389 Base-Backbone interact. energy: -1.614 local terms energy: -221.856246 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -61.290 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -684.442289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.442289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.789283 (E_RNA) where: Base-Base interactions energy: -464.628 where: short stacking energy: -192.304 Base-Backbone interact. energy: -1.529 local terms energy: -220.632038 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 2.347 (S_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: 476 Temperature: 1.300000 Total energy: -661.090436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.090436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.596032 (E_RNA) where: Base-Base interactions energy: -462.171 where: short stacking energy: -183.039 Base-Backbone interact. energy: -0.437 local terms energy: -198.988932 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -655.758391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.758391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.825081 (E_RNA) where: Base-Base interactions energy: -469.381 where: short stacking energy: -191.789 Base-Backbone interact. energy: -0.744 local terms energy: -186.699803 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -896.826021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.826021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.311512 (E_RNA) where: Base-Base interactions energy: -633.623 where: short stacking energy: -237.953 Base-Backbone interact. energy: -1.166 local terms energy: -262.521989 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -68.933 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -856.539254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.539254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.146549 (E_RNA) where: Base-Base interactions energy: -603.253 where: short stacking energy: -240.982 Base-Backbone interact. energy: -1.748 local terms energy: -252.145693 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -807.426207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.426207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.757994 (E_RNA) where: Base-Base interactions energy: -566.714 where: short stacking energy: -237.515 Base-Backbone interact. energy: -0.995 local terms energy: -240.048609 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -791.482107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.482107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.958757 (E_RNA) where: Base-Base interactions energy: -557.245 where: short stacking energy: -234.624 Base-Backbone interact. energy: 1.138 local terms energy: -235.852129 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -64.345 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -812.196222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.196222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.516513 (E_RNA) where: Base-Base interactions energy: -575.660 where: short stacking energy: -228.017 Base-Backbone interact. energy: -0.815 local terms energy: -237.041442 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -61.723 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -712.328433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.328433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.804442 (E_RNA) where: Base-Base interactions energy: -511.524 where: short stacking energy: -213.795 Base-Backbone interact. energy: -0.350 local terms energy: -201.930453 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -719.100439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.100439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.629133 (E_RNA) where: Base-Base interactions energy: -499.248 where: short stacking energy: -202.283 Base-Backbone interact. energy: -2.148 local terms energy: -218.233764 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.529 (S_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: 477 Temperature: 1.250000 Total energy: -682.365367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.365367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.055633 (E_RNA) where: Base-Base interactions energy: -473.734 where: short stacking energy: -197.702 Base-Backbone interact. energy: -2.578 local terms energy: -206.743782 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.690 (S_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: 477 Temperature: 1.300000 Total energy: -643.616074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.616074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.205596 (E_RNA) where: Base-Base interactions energy: -440.753 where: short stacking energy: -196.457 Base-Backbone interact. energy: 2.133 local terms energy: -205.585585 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -617.122239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.122239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.795447 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -178.929 Base-Backbone interact. energy: -0.756 local terms energy: -178.054959 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -869.234389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.234389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.692670 (E_RNA) where: Base-Base interactions energy: -620.775 where: short stacking energy: -233.383 Base-Backbone interact. energy: -2.265 local terms energy: -246.652934 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -834.971260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.971260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.240816 (E_RNA) where: Base-Base interactions energy: -579.325 where: short stacking energy: -242.069 Base-Backbone interact. energy: -0.903 local terms energy: -255.013212 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -66.303 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -821.458164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.458164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.147484 (E_RNA) where: Base-Base interactions energy: -574.586 where: short stacking energy: -241.078 Base-Backbone interact. energy: 1.268 local terms energy: -248.830008 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -783.745542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.745542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.143070 (E_RNA) where: Base-Base interactions energy: -548.906 where: short stacking energy: -236.867 Base-Backbone interact. energy: -1.476 local terms energy: -233.761173 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -62.247 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -809.100299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.100299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.083814 (E_RNA) where: Base-Base interactions energy: -564.724 where: short stacking energy: -221.351 Base-Backbone interact. energy: 1.481 local terms energy: -246.840593 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -722.452611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.452611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.744960 (E_RNA) where: Base-Base interactions energy: -512.749 where: short stacking energy: -211.934 Base-Backbone interact. energy: -0.362 local terms energy: -209.633217 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.292 (S_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: 478 Temperature: 1.200000 Total energy: -695.854500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.854500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.972228 (E_RNA) where: Base-Base interactions energy: -485.882 where: short stacking energy: -208.711 Base-Backbone interact. energy: -0.458 local terms energy: -210.631914 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 1.118 (S_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: -691.235371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.235371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.457629 (E_RNA) where: Base-Base interactions energy: -465.208 where: short stacking energy: -188.991 Base-Backbone interact. energy: -0.932 local terms energy: -226.318050 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -666.036828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.036828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.677688 (E_RNA) where: Base-Base interactions energy: -456.041 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.175 local terms energy: -210.462434 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.641 (S_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: 478 Temperature: 1.350000 Total energy: -631.952683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.952683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.251844 (E_RNA) where: Base-Base interactions energy: -451.053 where: short stacking energy: -192.184 Base-Backbone interact. energy: -1.971 local terms energy: -180.227495 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 1.299 (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/P1-dotbracket-7072bf1c_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE